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

• ChemBase编号: 479023
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)c1c(Cl)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H22ClNO3/c1-12-11-18(9-7-16(12,20)8-10-21-2)15(19)13-5-3-4-6-14(13)17/h3-6,12,20H,7-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: DOXDTSKHXPPVPN-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6094189
• LogD (pH = 7.4): 1.609419
• Log P: 1.609419
• 摩尔折射率: 83.6738 cm^3
• 极化性: 32.227585 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4