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

• ChemBase编号: 481539
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1CC
• InChI: InChI=1S/C18H27NO3/c1-4-15-7-5-6-8-16(15)17(20)19-11-9-18(21,10-12-22-3)14(2)13-19/h5-8,14,21H,4,9-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: MKDPXXDCVVUPNF-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9633641
• LogD (pH = 7.4): 1.9633644
• Log P: 1.9633644
• 摩尔折射率: 88.5112 cm^3
• 极化性: 33.92198 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5