N-(2,3-dimethylphenyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 658479
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Nc2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)24-13-10-21-19(24)17-8-11-23(12-9-17)20(25)22-18-7-5-6-15(3)16(18)4/h5-7,10,13-14,17H,8-9,11-12H2,1-4H3,(H,22,25)
• InChIKey: LZFCGCGQZXMUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-4-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dimethylphenyl)-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.615232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9540298
• LogD (pH = 7.4): 3.593896
• Log P: 3.6229615
• 摩尔折射率: 102.7293 cm^3
• 极化性: 38.36037 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3