(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 699050
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-2-12-8-14(20-19-12)18(23)21-6-5-13(15(22)9-21)11-3-4-16-17(7-11)25-10-24-16/h3-4,7-8,13,15,22H,2,5-6,9-10H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: IRGJUVVKRWJMKS-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.782607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2246517
• LogD (pH = 7.4): 1.2230487
• Log P: 1.2248021
• 摩尔折射率: 91.5501 cm^3
• 极化性: 34.786892 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 3