(4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 857712
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-15(2)9-18(7-6-16(15,21)10-22-3)14(20)12-5-4-11(17)8-13(12)19/h4-5,8,19,21H,6-7,9-10H2,1-3H3/t16-/m1/s1
• InChIKey: ZVTADXQDUBMSSE-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(4-chloro-2-hydroxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.434445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3832629
• LogD (pH = 7.4): 2.1071784
• Log P: 2.3882456
• 摩尔折射率: 85.1322 cm^3
• 极化性: 32.860462 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.8
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3