4-[(4-hydroxypiperidin-1-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)benzamide

• ChemBase编号: 636479
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)c1ccc(CN2CCC(CC2)O)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)c1ccc(cc1)CN1CCC(CC1)O
• InChI: InChI=1S/C22H28N2O3/c1-15-12-19(13-16(2)21(15)27-3)23-22(26)18-6-4-17(5-7-18)14-24-10-8-20(25)9-11-24/h4-7,12-13,20,25H,8-11,14H2,1-3H3,(H,23,26)
• InChIKey: JSEVEYMMXOBGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)benzamide
• IUPAC传统名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)benzamide
• 别名: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.426653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44455507
• LogD (pH = 7.4): 2.2140062
• Log P: 3.1937585
• 摩尔折射率: 110.4041 cm^3
• 极化性: 41.446117 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5