N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylpiperidine-3-carboxamide

• ChemBase ID: 721148
• Molecular Formular: C27H44N4O
• Molecular Mass: 440.66446
• Monoisotopic Mass: 440.35151205
• SMILES: C(=O)(C1CN(CCC1)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C1CCCN(C1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H44N4O/c1-28(2)13-7-15-31(27(32)25-10-6-14-29(3)21-25)20-22-11-16-30(17-12-22)26-18-23-8-4-5-9-24(23)19-26/h4-5,8-9,22,25-26H,6-7,10-21H2,1-3H3
• InChIKey: HOOILTKWHQAEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylpiperidine-3-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -7.2064443
• LogD (pH = 7.4): -2.9445312
• Log P: 2.738398
• Molar Refractivity: 135.3326 cm^3
• Polarizability: 52.476475 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -1.62
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7