N-[4-(2-hydroxyethyl)phenyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 409149
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(Nc1ccc(cc1)CCO)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-3-2-13-24(15-17)16-19-4-8-20(9-5-19)22(26)23-21-10-6-18(7-11-21)12-14-25/h4-11,17,25H,2-3,12-16H2,1H3,(H,23,26)
• InChIKey: SPBUAKQJEDOAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.222178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45680818
• LogD (pH = 7.4): 1.9501815
• Log P: 3.743178
• 摩尔折射率: 108.3187 cm^3
• 极化性: 40.857483 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6