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

• ChemBase编号: 479859
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: C(=O)(N(C1CCOCC1)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-26-11-7-19(8-12-26)29-21-6-5-17(15-20(21)24)22(27)25(4)18-9-13-28-14-10-18/h5-6,15,18-19H,7-14,16H2,1-4H3
• InChIKey: GKCPOLSXXWPOJV-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-methyl-N-(oxan-4-yl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(oxan-4-yl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053349666
• LogD (pH = 7.4): 1.5635102
• Log P: 3.3279078
• 摩尔折射率: 118.2667 cm^3
• 极化性: 45.953236 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: 2.73
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6