[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 476441
• 分子式: C24H40N4
• 平均质量: 384.6012
• 单一同位素质量: 384.3252973
• SMILES: N1(CC(CN(Cc2cnccc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(Cc1cccnc1)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C24H40N4/c1-4-13-26(14-5-1)16-17-27(19-22-8-6-12-25-18-22)20-23-9-7-15-28(21-23)24-10-2-3-11-24/h6,8,12,18,23-24H,1-5,7,9-11,13-17,19-21H2
• InChIKey: SNRKJHSHNKLCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-(1-piperidinyl)-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2877085
• LogD (pH = 7.4): -1.148331
• Log P: 3.4496462
• 摩尔折射率: 119.1884 cm^3
• 极化性: 46.86021 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.28
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8