1-(3-chlorophenyl)-4-[1-(cyclopentylmethyl)piperidin-3-yl]piperazine

• ChemBase编号: 416396
• 分子式: C21H32ClN3
• 平均质量: 361.95188
• 单一同位素质量: 361.22847572
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CC3CCCC3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C21H32ClN3/c22-19-7-3-8-20(15-19)24-11-13-25(14-12-24)21-9-4-10-23(17-21)16-18-5-1-2-6-18/h3,7-8,15,18,21H,1-2,4-6,9-14,16-17H2
• InChIKey: ICQGCQVOSJJVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(cyclopentylmethyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(cyclopentylmethyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(cyclopentylmethyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0574112
• LogD (pH = 7.4): 1.8712721
• Log P: 4.6863775
• 摩尔折射率: 107.7158 cm^3
• 极化性: 41.83067 Å^3
• 极化表面积: 9.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.79
• 极化表面积: 9.72 Å^2