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

• ChemBase编号: 463910
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O4/c22-16-11-21(19(23)8-13-2-1-6-20-10-13)7-5-15(16)14-3-4-17-18(9-14)25-12-24-17/h1-4,6,9-10,15-16,22H,5,7-8,11-12H2/t15-,16+/m0/s1
• InChIKey: HKMNXHHOESQFIU-JKSUJKDBSA-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyridin-3-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85017
• LogD (pH = 7.4): 0.9300571
• Log P: 0.93120396
• 摩尔折射率: 90.6613 cm^3
• 极化性: 35.49107 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 0.97
• LOG S: -1.21
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3