3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 491605
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC1CCOCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-26-10-6-19(7-11-26)29-21-5-4-18(14-20(21)24)22(27)25-15-17-8-12-28-13-9-17/h4-5,14,17,19H,6-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: MUTOSEUORHDXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(oxan-4-ylmethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.687805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2899529
• LogD (pH = 7.4): 1.799672
• Log P: 3.5648327
• 摩尔折射率: 118.188 cm^3
• 极化性: 45.95345 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7