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

• ChemBase编号: 517760
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CN2CCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CN1CCCC1
• InChI: InChI=1S/C18H24N2O4/c21-15-10-20(18(22)11-19-6-1-2-7-19)8-5-14(15)13-3-4-16-17(9-13)24-12-23-16/h3-4,9,14-15,21H,1-2,5-8,10-12H2/t14-,15+/m0/s1
• InChIKey: IGCAAIMKGOROEL-LSDHHAIUSA-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.696921
• LogD (pH = 7.4): 0.041039955
• Log P: 0.61183256
• 摩尔折射率: 89.0663 cm^3
• 极化性: 34.9653 Å^3
• 极化表面积: 62.24 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: 1.44
• LOG S: -2.85
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3