(4S)-3,3,4-trimethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 575593
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H22N4O2/c1-16(2)11-21(9-7-17(16,3)23)15(22)14-10-13(19-20-14)12-6-4-5-8-18-12/h4-6,8,10,23H,7,9,11H2,1-3H3,(H,19,20)/t17-/m0/s1
• InChIKey: GEPRHOYYUIRPFY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.82882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2667708
• LogD (pH = 7.4): 1.2514981
• Log P: 1.2669884
• 摩尔折射率: 87.8518 cm^3
• 极化性: 34.6582 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.82
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2