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

• ChemBase编号: 680110
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-13(22)20-7-4-15(5-8-20)21-9-6-16(17(23)11-21)14-2-3-18-19(10-14)25-12-24-18/h2-3,10,15-17,23H,4-9,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: JYYQRHVHEQFSBS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (3S*,4S*)-1'-acetyl-4-(1,3-benzodioxol-5-yl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.470801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8090277
• LogD (pH = 7.4): -1.1738838
• Log P: 0.34134272
• 摩尔折射率: 93.5474 cm^3
• 极化性: 36.725586 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.59
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2