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

• ChemBase编号: 462829
• 分子式: C24H32ClN3
• 平均质量: 397.98398
• 单一同位素质量: 397.22847572
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(Cl)cc2)CC1)C1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32ClN3/c25-23-9-7-20(8-10-23)17-27(19-22-4-3-13-26-16-22)18-21-11-14-28(15-12-21)24-5-1-2-6-24/h3-4,7-10,13,16,21,24H,1-2,5-6,11-12,14-15,17-19H2
• InChIKey: BCKOXUNDMLWYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chlorophenyl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(4-chlorophenyl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (4-chlorobenzyl)[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4549196
• LogD (pH = 7.4): 1.0371789
• Log P: 4.8675966
• 摩尔折射率: 118.5435 cm^3
• 极化性: 46.440586 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.81
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7