2-[1-(cyclohexylmethyl)-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 691027
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H41N3O/c1-21-7-5-6-10-25(21)26-14-11-23(12-15-26)28-17-16-27(24(20-28)13-18-29)19-22-8-3-2-4-9-22/h5-7,10,22-24,29H,2-4,8-9,11-20H2,1H3
• InChIKey: NPVHLOSQQNDKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[1-(2-methylphenyl)-4-piperidinyl]-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): 0.5226542
• LogD (pH = 7.4): 1.9231632
• Log P: 4.0125446
• 摩尔折射率: 123.6019 cm^3
• 极化性: 47.899162 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: 4.14
• LOG S: -4.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6