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

• ChemBase编号: 786464
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C2CN(CC(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H21N7O2/c17-14(24)10-23-6-2-5-13(9-23)16(25)18-8-11-3-1-4-12(7-11)15-19-21-22-20-15/h1,3-4,7,13H,2,5-6,8-10H2,(H2,17,24)(H,18,25)(H,19,20,21,22)
• InChIKey: QGHUCRNDPIXDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(1H-tetrazol-5-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.289698
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5010707
• LogD (pH = 7.4): -2.2963011
• Log P: -2.4745088
• 摩尔折射率: 104.8165 cm^3
• 极化性: 35.478104 Å^3
• 极化表面积: 129.89 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: -0.34
• LOG S: -2.72
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 6