(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 795315
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(NC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O4/c1-13(2)10-24-19(5-7-21-24)22-20(26)23-8-6-15(16(25)11-23)14-3-4-17-18(9-14)28-12-27-17/h3-5,7,9,13,15-16,25H,6,8,10-12H2,1-2H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: UKGGPZGDUJDQFO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-(1-isobutyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9836237
• LogD (pH = 7.4): 1.9836884
• Log P: 1.9836898
• 摩尔折射率: 115.129 cm^3
• 极化性: 39.79767 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4