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

• ChemBase编号: 655113
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-16-13-25-21(26-16)14-27(5)22(29)17-6-7-20(19(24)12-17)30-18-8-10-28(11-9-18)15-23(2,3)4/h6-7,12-13,18H,8-11,14-15H2,1-5H3,(H,25,26)
• InChIKey: NNFSPIKIICTYDA-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-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7254605
• LogD (pH = 7.4): 1.3937824
• Log P: 3.1772616
• 摩尔折射率: 121.2771 cm^3
• 极化性: 46.79573 Å^3
• 极化表面积: 61.46 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: 3.38
• LOG S: -5.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7