N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 670585
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(nnnc1C)c1cc(C(=O)NC[C@H]2[C@H](O)CNCC2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O2/c1-10-18-19-20-21(10)13-4-2-3-11(7-13)15(23)17-8-12-5-6-16-9-14(12)22/h2-4,7,12,14,16,22H,5-6,8-9H2,1H3,(H,17,23)/t12-,14+/m0/s1
• InChIKey: NAYIXNRCJBKJLY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.43675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8812616
• LogD (pH = 7.4): -2.725194
• Log P: -0.7209367
• 摩尔折射率: 87.6458 cm^3
• 极化性: 32.746796 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.18
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4