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

• ChemBase ID: 540751
• Molecular Formular: C27H36N4
• Molecular Mass: 416.60154
• Monoisotopic Mass: 416.29399717
• SMILES: c1(cn(c2c1cccc2)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H36N4/c1-29-20-24(26-10-4-5-11-27(26)29)21-30(19-23-7-6-14-28-17-23)18-22-12-15-31(16-13-22)25-8-2-3-9-25/h4-7,10-11,14,17,20,22,25H,2-3,8-9,12-13,15-16,18-19,21H2,1H3
• InChIKey: HFAYXNVTYXPRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0514886
• LogD (pH = 7.4): 0.290197
• Log P: 4.58599
• Molar Refractivity: 129.7219 cm^3
• Polarizability: 51.63761 Å^3
• Polar Surface Area: 24.3 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: 4.59
• LOG S: -4.12
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7