4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclohexylpiperidine

• ChemBase编号: 407426
• 分子式: C23H33ClN2O2
• 平均质量: 404.97332
• 单一同位素质量: 404.22305599
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C1CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H33ClN2O2/c24-18-9-10-21(23(27)26-13-5-2-6-14-26)22(17-18)28-20-11-15-25(16-12-20)19-7-3-1-4-8-19/h9-10,17,19-20H,1-8,11-16H2
• InChIKey: DCVKREHHPZCEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclohexylpiperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclohexylpiperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-cyclohexylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9864621
• LogD (pH = 7.4): 2.194482
• Log P: 4.3940544
• 摩尔折射率: 114.8051 cm^3
• 极化性: 44.513367 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4