3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 500679
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C)cccc2
• InChI: InChI=1S/C27H39N3O2/c1-28-17-14-23(15-18-28)29(2)27(31)13-10-21-7-6-16-30(19-21)20-25-24-9-5-4-8-22(24)11-12-26(25)32-3/h4-5,8-9,11-12,21,23H,6-7,10,13-20H2,1-3H3
• InChIKey: KQTQALWTGYNXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-{1-[(2-methoxy-1-naphthyl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9824011
• LogD (pH = 7.4): 0.28828928
• Log P: 3.1978981
• Molar Refractivity: 132.0618 cm^3
• Polarizability: 52.67002 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -2.74
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6