[(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 824557
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(CCC(CN(Cc2nc(ccc2)C)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4/c1-20-6-4-8-23(26-20)19-27(18-22-7-5-13-25-16-22)17-21-11-14-28(15-12-21)24-9-2-3-10-24/h4-8,13,16,21,24H,2-3,9-12,14-15,17-19H2,1H3
• InChIKey: CPWOGQNJSDYFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(6-methyl-2-pyridinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.008672
• LogD (pH = 7.4): 0.27679938
• Log P: 3.2587216
• 摩尔折射率: 115.6511 cm^3
• 极化性: 45.467163 Å^3
• 极化表面积: 32.26 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: 3.14
• LOG S: -2.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7