[(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 373983
• Molecular Formular: C28H38N4O
• Molecular Mass: 446.62752
• Monoisotopic Mass: 446.30456186
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H38N4O/c1-21-26-16-25(33-2)9-10-27(26)30-28(21)20-31(19-23-6-5-13-29-17-23)18-22-11-14-32(15-12-22)24-7-3-4-8-24/h5-6,9-10,13,16-17,22,24,30H,3-4,7-8,11-12,14-15,18-20H2,1-2H3
• InChIKey: OQLIWICBGFESLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.721155
• LogD (pH = 7.4): 0.76250696
• Log P: 4.6380653
• Molar Refractivity: 136.2071 cm^3
• Polarizability: 54.11515 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -4.24
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7