4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,2-dimethyloxan-4-yl)methyl]piperidine

• ChemBase编号: 857553
• 分子式: C25H37ClN2O3
• 平均质量: 449.02588
• 单一同位素质量: 448.24927073
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC1CCOC(C1)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H37ClN2O3/c1-25(2)17-19(10-15-30-25)18-27-13-8-21(9-14-27)31-23-16-20(26)6-7-22(23)24(29)28-11-4-3-5-12-28/h6-7,16,19,21H,3-5,8-15,17-18H2,1-2H3
• InChIKey: IRKKIDWBPJPBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,2-dimethyloxan-4-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,2-dimethyloxan-4-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32610878
• LogD (pH = 7.4): 1.6035472
• Log P: 3.7137225
• 摩尔折射率: 126.1414 cm^3
• 极化性: 48.893864 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5