1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 566217
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c1-4-16-13(2)22-24(14(16)3)11-21(26)23-8-7-17(18(25)10-23)15-5-6-19-20(9-15)28-12-27-19/h5-6,9,17-18,25H,4,7-8,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: SIJWAQCUNFFOEH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7037456
• LogD (pH = 7.4): 1.7058659
• Log P: 1.705893
• 摩尔折射率: 115.882 cm^3
• 极化性: 40.338905 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4