N-(2,3-dimethylphenyl)-3-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropanamide

• ChemBase编号: 763219
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(C(=O)CC(=O)Nc2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H28N4O2/c1-15-7-8-20-21(13-15)27-24(26-20)18-9-11-28(12-10-18)23(30)14-22(29)25-19-6-4-5-16(2)17(19)3/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: PRLGGIJLOYMNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-3-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-3-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropanamide
• 别名: N-(2,3-dimethylphenyl)-3-[4-(5-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 11.993645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5509017
• LogD (pH = 7.4): 3.9537654
• Log P: 3.9628835
• 摩尔折射率: 119.1517 cm^3
• 极化性: 45.945396 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4