N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 316898
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2c(CC(=O)N(C)C)cccc2)CCC1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-13-20-18(23-22-13)15-8-6-10-25(12-15)19(27)21-16-9-5-4-7-14(16)11-17(26)24(2)3/h4-5,7,9,15H,6,8,10-12H2,1-3H3,(H,21,27)(H,20,22,23)
• InChIKey: CWZRQDJVTJYREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.57747
• LogD (pH = 7.4): 1.5688761
• Log P: 1.5776861
• 摩尔折射率: 105.8831 cm^3
• 极化性: 38.85917 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.78
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4