(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-ol

• ChemBase编号: 702015
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C(=O)(c1c(ccc(c1)C)OC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23NO5/c1-13-3-5-18(25-2)16(9-13)21(24)22-8-7-15(17(23)11-22)14-4-6-19-20(10-14)27-12-26-19/h3-6,9-10,15,17,23H,7-8,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: CHKPXXJOQVHOSL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.524461
• LogD (pH = 7.4): 2.524461
• Log P: 2.5244613
• 摩尔折射率: 100.2712 cm^3
• 极化性: 38.618256 Å^3
• 极化表面积: 68.23 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: 2.58
• LOG S: -4.1
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3