4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 430403
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Nc2c(ccc(c2)C)OC)CC1)C)CC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C20H29N5O3/c1-5-25-18(22-23(3)20(25)27)13-15-8-10-24(11-9-15)19(26)21-16-12-14(2)6-7-17(16)28-4/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,26)
• InChIKey: RANONIODAAMBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.888626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4098723
• LogD (pH = 7.4): 2.409859
• Log P: 2.4098725
• 摩尔折射率: 108.9164 cm^3
• 极化性: 40.686703 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5