[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 770780
• 分子式: C24H40N4
• 平均质量: 384.6012
• 单一同位素质量: 384.3252973
• SMILES: N1(CC(CN(Cc2ccncc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(Cc1ccncc1)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C24H40N4/c1-4-14-26(15-5-1)17-18-27(19-22-10-12-25-13-11-22)20-23-7-6-16-28(21-23)24-8-2-3-9-24/h10-13,23-24H,1-9,14-21H2
• InChIKey: JQBQASLHBISGQA-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-4-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-(1-piperidinyl)-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3121994
• LogD (pH = 7.4): -1.187563
• Log P: 3.4496462
• 摩尔折射率: 119.1884 cm^3
• 极化性: 46.859947 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: -1.23
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8