1-[2-({[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 670493
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24N8O2/c1-12-21-22-23-25(12)15-6-4-14(5-7-15)20-17(27)19-8-10-24-9-2-3-13(11-24)16(18)26/h4-7,13H,2-3,8-11H2,1H3,(H2,18,26)(H2,19,20,27)
• InChIKey: XGQNNDKGPKADDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[4-(5-methyl-1H-tetrazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.548317
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.081514
• LogD (pH = 7.4): -1.3155658
• Log P: -0.2977042
• 摩尔折射率: 103.9392 cm^3
• 极化性: 38.370934 Å^3
• 极化表面积: 131.06 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: 6
• 质子供体: 3
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 131.06 Å^2
• 可自由旋转的化学键: 6