(3S,4R)-1-(3-chloro-5-methoxybenzoyl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 550773
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C16H22ClNO3/c1-4-12-10-18(6-5-16(12,2)20)15(19)11-7-13(17)9-14(8-11)21-3/h7-9,12,20H,4-6,10H2,1-3H3/t12-,16+/m0/s1
• InChIKey: AMMQNKJLDOXMMF-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloro-5-methoxybenzoyl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(3-chloro-5-methoxybenzoyl)-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-(3-chloro-5-methoxybenzoyl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.24014
• LogD (pH = 7.4): 2.2401402
• Log P: 2.2401402
• 摩尔折射率: 83.5777 cm^3
• 极化性: 32.199547 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3