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

• ChemBase编号: 402631
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: n1c([nH]cc1C)CNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H31ClN4O2/c1-15-12-24-20(26-15)13-25-21(28)16-5-6-19(18(23)11-16)29-17-7-9-27(10-8-17)14-22(2,3)4/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,24,26)(H,25,28)
• InChIKey: OAIMDPZICOPIMW-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-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.9079895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9533473
• LogD (pH = 7.4): 1.1692033
• Log P: 2.9535854
• 摩尔折射率: 116.3804 cm^3
• 极化性: 44.957054 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.49
• LOG S: -5.33
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7