(4S)-1-(3-chloro-5-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 406803
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(Cl)cc(c1)OC
• InChI: InChI=1S/C17H24ClNO4/c1-16(2)10-19(6-5-17(16,21)11-22-3)15(20)12-7-13(18)9-14(8-12)23-4/h7-9,21H,5-6,10-11H2,1-4H3/t17-/m1/s1
• InChIKey: JQZGKNUZHYRSOX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(3-chloro-5-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(3-chloro-5-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-(3-chloro-5-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8841394
• LogD (pH = 7.4): 1.8841393
• Log P: 1.8841395
• 摩尔折射率: 89.6145 cm^3
• 极化性: 34.756668 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4