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

• ChemBase编号: 540751
• 分子式: C27H36N4
• 平均质量: 416.60154
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-indol-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methylindol-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0514886
• LogD (pH = 7.4): 0.290197
• Log P: 4.58599
• 摩尔折射率: 129.7219 cm^3
• 极化性: 51.63761 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7