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

• ChemBase编号: 834110
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)NCc2ccc(Cl)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-2-23-15(20-21-17(23)25)13-4-3-9-22(11-13)16(24)19-10-12-5-7-14(18)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24)(H,21,25)
• InChIKey: ONPBYGGMSVYOOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.132833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1086922
• LogD (pH = 7.4): 2.1079593
• Log P: 2.1087015
• 摩尔折射率: 95.6452 cm^3
• 极化性: 36.468468 Å^3
• 极化表面积: 77.04 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: 0.92
• LOG S: -2.64
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4