4-[2-chloro-4-(3-methoxypiperidine-1-carbonyl)phenoxy]-1-(2,2-dimethylpropyl)piperidine

• ChemBase编号: 354682
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-25-12-9-18(10-13-25)29-21-8-7-17(14-20(21)24)22(27)26-11-5-6-19(15-26)28-4/h7-8,14,18-19H,5-6,9-13,15-16H2,1-4H3
• InChIKey: IFJNPNJJLNBSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(3-methoxypiperidine-1-carbonyl)phenoxy]-1-(2,2-dimethylpropyl)piperidine
• IUPAC传统名: 4-[2-chloro-4-(3-methoxypiperidine-1-carbonyl)phenoxy]-1-(2,2-dimethylpropyl)piperidine
• 别名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51078194
• LogD (pH = 7.4): 2.0209825
• Log P: 3.7853107
• 摩尔折射率: 118.0459 cm^3
• 极化性: 45.953217 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5