(3S,4R)-3-ethyl-4-methyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 424894
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c2ncc(C(=O)N3C[C@@H]([C@@](CC3)(O)C)CC)cc2)cnnc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H21N5O2/c1-3-13-9-20(7-6-16(13,2)23)15(22)12-4-5-14(17-8-12)21-10-18-19-11-21/h4-5,8,10-11,13,23H,3,6-7,9H2,1-2H3/t13-,16+/m0/s1
• InChIKey: GWWFEMKPVLTKBD-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027144624
• LogD (pH = 7.4): -0.026740516
• Log P: -0.02673534
• 摩尔折射率: 98.6309 cm^3
• 极化性: 32.460197 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.37
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3