2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 450913
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cn1nnnc1N
• InChI: InChI=1S/C14H19N7O2/c15-14-17-18-19-21(14)9-12(22)20-7-4-10(5-8-20)13(23)11-3-1-2-6-16-11/h1-3,6,10,13,23H,4-5,7-9H2,(H2,15,17,19)
• InChIKey: UMVHBEKNAQBDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: {1-[(5-amino-1H-tetrazol-1-yl)acetyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.64
• LOG S: -0.12
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.1440469
• LogD (pH = 7.4): -1.0953431
• Log P: -1.0946822
• 摩尔折射率: 95.6296 cm^3
• 极化性: 31.143225 Å^3
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.551931
• 质子受体: 7
• 质子供体: 2