(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 481939
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H24ClNO3/c1-12-4-5-14(18)10-15(12)16(20)19-8-6-17(21,7-9-22-3)13(2)11-19/h4-5,10,13,21H,6-9,11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: RGMCPMUOJIAGPT-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(5-chloro-2-methylbenzoyl)-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): 2.1228402
• LogD (pH = 7.4): 2.1228404
• Log P: 2.1228404
• 摩尔折射率: 88.715 cm^3
• 极化性: 33.968704 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: 1.74
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4