N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase编号: 453017
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(Cc1cc(O)ccc1)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C20H24N2O2/c1-22(14-15-5-2-9-19(23)11-15)20(24)17-7-3-6-16(12-17)18-8-4-10-21-13-18/h2-3,5-7,9,11-12,18,21,23H,4,8,10,13-14H2,1H3
• InChIKey: YNMUKDKMGBAHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• 别名: N-(3-hydroxybenzyl)-N-methyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.304075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3351478
• LogD (pH = 7.4): 0.47472158
• Log P: 2.010337
• 摩尔折射率: 96.8673 cm^3
• 极化性: 36.96927 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4