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

• ChemBase编号: 401147
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN2CCCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c22-16-11-21(19(23)12-20-7-2-1-3-8-20)9-6-15(16)14-4-5-17-18(10-14)25-13-24-17/h4-5,10,15-16,22H,1-3,6-9,11-13H2/t15-,16+/m0/s1
• InChIKey: WXEKBRKFEWXABL-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-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(piperidin-1-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(piperidin-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): -1.136234
• LogD (pH = 7.4): 0.5724096
• Log P: 1.0564013
• 摩尔折射率: 93.6673 cm^3
• 极化性: 36.801697 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: 2.0
• LOG S: -3.43
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3