1-(4-chloro-2-hydroxybenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 356804
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccc(cc1O)Cl)C
• InChI: InChI=1S/C15H21ClN2O3/c1-17(2)9-15(21)6-3-7-18(10-15)14(20)12-5-4-11(16)8-13(12)19/h4-5,8,19,21H,3,6-7,9-10H2,1-2H3
• InChIKey: SOOJRTDOISHGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-hydroxybenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(4-chloro-2-hydroxybenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-(4-chloro-2-hydroxybenzoyl)-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 7.421041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9857775
• LogD (pH = 7.4): 0.49447033
• Log P: 0.6789797
• 摩尔折射率: 83.1277 cm^3
• 极化性: 31.829985 Å^3
• 极化表面积: 64.01 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: 1.05
• LOG S: -1.8
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3