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

• ChemBase编号: 448818
• 分子式: C22H34ClN3
• 平均质量: 375.97846
• 单一同位素质量: 375.24412578
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C22H34ClN3/c23-20-8-4-9-21(16-20)25-12-14-26(15-13-25)22-10-5-11-24(18-22)17-19-6-2-1-3-7-19/h4,8-9,16,19,22H,1-3,5-7,10-15,17-18H2
• InChIKey: PEHYXSAFVUXESN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4947623
• LogD (pH = 7.4): 2.2804806
• Log P: 5.130946
• 摩尔折射率: 112.3168 cm^3
• 极化性: 43.675076 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.25
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4