1-{6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 737542
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H20N2O4/c1-12(22)14-3-5-19(20-9-14)21-7-6-15(16(23)10-21)13-2-4-17-18(8-13)25-11-24-17/h2-5,8-9,15-16,23H,6-7,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: UJTMHCDQVFVNJK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.444345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7795464
• LogD (pH = 7.4): 1.9112058
• Log P: 1.9131951
• 摩尔折射率: 92.883 cm^3
• 极化性: 35.401844 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: 1.91
• LOG S: -3.31
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3