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

• ChemBase编号: 516043
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C2CCN(CC2)C(C)C)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-8-6-14(7-9-23)17(24)18-11-13-4-3-5-15(10-13)16-19-21-22-20-16/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,24)(H,19,20,21,22)
• InChIKey: XIDRBKNYVWYEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57955915
• LogD (pH = 7.4): -0.54920906
• Log P: -0.5530118
• 摩尔折射率: 106.2311 cm^3
• 极化性: 36.08015 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5