4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-butylpiperidine-1-carboxamide

• ChemBase编号: 390531
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)NCCCC)CC1)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-2-3-11-20-18(25)23-12-9-16(10-13-23)17-21-22-19(26)24(17)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H,20,25)(H,22,26)
• InChIKey: UMVKUJDCHGFEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-butylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-butylpiperidine-1-carboxamide
• 别名: 4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-butylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.499112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3158362
• LogD (pH = 7.4): 2.315521
• Log P: 2.3158405
• 摩尔折射率: 100.1194 cm^3
• 极化性: 38.236866 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6