N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 450602
• 分子式: C25H34ClN3
• 平均质量: 412.01056
• 单一同位素质量: 411.24412578
• SMILES: N1(CC(NC2CCN(CC2)CCc2ccccc2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H34ClN3/c26-23-10-8-22(9-11-23)19-29-15-4-7-25(20-29)27-24-13-17-28(18-14-24)16-12-21-5-2-1-3-6-21/h1-3,5-6,8-11,24-25,27H,4,7,12-20H2
• InChIKey: CJCBKRWIGJVWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(2-phenylethyl)piperidin-4-amine
• 别名: 1-(4-chlorobenzyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86278343
• LogD (pH = 7.4): 1.635694
• Log P: 4.6597886
• 摩尔折射率: 124.1598 cm^3
• 极化性: 48.811146 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 4.98
• LOG S: -3.77
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 7