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

• ChemBase编号: 551831
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(CC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N3O4/c1-11-15(12(2)21-20-11)8-19(24)22-6-5-14(16(23)9-22)13-3-4-17-18(7-13)26-10-25-17/h3-4,7,14,16,23H,5-6,8-10H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: CEEMQZXWPXDRAR-GOEBONIOSA-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.379287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7809134
• LogD (pH = 7.4): 0.78395295
• Log P: 0.7839919
• 摩尔折射率: 96.2468 cm^3
• 极化性: 36.743847 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: 2.0
• LOG S: -3.51
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 3