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

• ChemBase编号: 576649
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C23H33ClN4O2/c1-23(2,3)16-27-12-7-19(8-13-27)30-21-6-5-18(15-20(21)24)22(29)26-9-4-11-28-14-10-25-17-28/h5-6,10,14-15,17,19H,4,7-9,11-13,16H2,1-3H3,(H,26,29)
• InChIKey: MMWFHMASBZKGJK-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-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.690864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69778603
• LogD (pH = 7.4): 1.2761002
• Log P: 3.1099324
• 摩尔折射率: 121.7004 cm^3
• 极化性: 46.872555 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9