(3R,4R)-1-(2-hydroxy-3-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 564002
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C17H25NO4/c1-12-5-4-6-14(15(12)19)16(20)18-9-7-17(21,8-10-22-3)13(2)11-18/h4-6,13,19,21H,7-11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: WFMSYVUVDNFTMS-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-hydroxy-3-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-hydroxy-3-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2-hydroxy-3-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.5515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8648473
• LogD (pH = 7.4): 1.8358303
• Log P: 1.8652304
• 摩尔折射率: 85.8911 cm^3
• 极化性: 32.705334 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.67
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4