2-{4-[1-(3-chlorophenyl)piperidin-4-yl]-1-(cyclohexylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 737584
• 分子式: C24H38ClN3O
• 平均质量: 420.03102
• 单一同位素质量: 419.27034053
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H38ClN3O/c25-21-7-4-8-23(17-21)26-12-9-22(10-13-26)28-15-14-27(24(19-28)11-16-29)18-20-5-2-1-3-6-20/h4,7-8,17,20,22,24,29H,1-3,5-6,9-16,18-19H2
• InChIKey: LCZMBDBXBKCQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-chlorophenyl)piperidin-4-yl]-1-(cyclohexylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(3-chlorophenyl)piperidin-4-yl]-1-(cyclohexylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[1-(3-chlorophenyl)-4-piperidinyl]-1-(cyclohexylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71530384
• LogD (pH = 7.4): 2.024765
• Log P: 4.103168
• 摩尔折射率: 123.3655 cm^3
• 极化性: 47.968643 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.26
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6