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

• ChemBase编号: 367687
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: c1(n(ccn1)CC)CNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-5-28-13-10-25-21(28)15-26-22(29)17-6-7-20(19(24)14-17)30-18-8-11-27(12-9-18)16-23(2,3)4/h6-7,10,13-14,18H,5,8-9,11-12,15-16H2,1-4H3,(H,26,29)
• InChIKey: HAKDRTXQKRWLCD-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-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1-ethylimidazol-2-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.595407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40942535
• LogD (pH = 7.4): 1.6208962
• Log P: 3.4026992
• 摩尔折射率: 121.4342 cm^3
• 极化性: 46.790867 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7