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

• ChemBase编号: 843799
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C18H27NO4/c1-13-12-19(10-8-18(13,21)9-11-22-3)17(20)15-6-5-7-16(23-4)14(15)2/h5-7,13,21H,8-12H2,1-4H3/t13-,18-/m1/s1
• InChIKey: XWTMIIMBBUYAAO-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3611243
• LogD (pH = 7.4): 1.3611244
• Log P: 1.3611245
• 摩尔折射率: 90.3734 cm^3
• 极化性: 34.61148 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5