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

• ChemBase编号: 769032
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1(c(nnn1)CNC(=O)C1CN(CC(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H21N7O2/c17-14(24)11-22-8-4-5-12(10-22)16(25)18-9-15-19-20-21-23(15)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,17,24)(H,18,25)
• InChIKey: UDHRYCRGBOTOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.191757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6539347
• LogD (pH = 7.4): -1.0146834
• Log P: -0.65797436
• 摩尔折射率: 93.7162 cm^3
• 极化性: 35.475864 Å^3
• 极化表面积: 119.03 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: 2
• Log P: -0.23
• LOG S: -2.82
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 6