N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase ID: 403583
• Molecular Formular: C35H42N4O4
• Molecular Mass: 582.73238
• Monoisotopic Mass: 582.32060584
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCN(CC2)C)CCCOC)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C35H42N4O4/c1-36-19-16-28(17-20-36)38(18-7-23-43-2)33(40)26-14-21-37(22-15-26)31-13-6-12-30-32(31)35(42)39(34(30)41)24-27-10-5-9-25-8-3-4-11-29(25)27/h3-6,8-13,26,28H,7,14-24H2,1-2H3
• InChIKey: NOFAURJUBSLCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• Synonyms: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-1-[2-(1-naphthylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6469652
• LogD (pH = 7.4): 2.4040923
• Log P: 3.4924033
• Molar Refractivity: 171.0604 cm^3
• Polarizability: 65.63948 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -5.59
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 8