N-[(3R,4R)-3-hydroxy-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 586946
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CCCn2nnnc2C)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C16H23N7O2/c1-12-19-20-21-23(12)9-4-8-22-10-6-13(15(24)11-22)18-16(25)14-5-2-3-7-17-14/h2-3,5,7,13,15,24H,4,6,8-11H2,1H3,(H,18,25)/t13-,15-/m1/s1
• InChIKey: PLKCPDBBKCFQCM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078197
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7675781
• LogD (pH = 7.4): -1.9942156
• Log P: -1.0835372
• 摩尔折射率: 104.9241 cm^3
• 极化性: 34.82755 Å^3
• 极化表面积: 109.06 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: 7
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.64
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6