(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-4-ylmethyl)piperidin-3-ol

• ChemBase编号: 368863
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O3/c21-16-11-20(10-13-3-6-19-7-4-13)8-5-15(16)14-1-2-17-18(9-14)23-12-22-17/h1-4,6-7,9,15-16,21H,5,8,10-12H2/t15-,16+/m0/s1
• InChIKey: UFHPRQUWTJSRFA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-4-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-4-ylmethyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyridin-4-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.470692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0685084
• LogD (pH = 7.4): 0.7072545
• Log P: 1.594443
• 摩尔折射率: 86.2808 cm^3
• 极化性: 33.86984 Å^3
• 极化表面积: 54.82 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: 1.54
• LOG S: -0.49
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3