N-[3-(hydroxymethyl)-2-methylphenyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 543837
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(Nc1c(c(CO)ccc1)C)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: OCc1cccc(c1C)NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C22H28N2O2/c1-16-5-4-12-24(13-16)14-18-8-10-19(11-9-18)22(26)23-21-7-3-6-20(15-25)17(21)2/h3,6-11,16,25H,4-5,12-15H2,1-2H3,(H,23,26)
• InChIKey: ZRWRJIAWUOILFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68158877
• LogD (pH = 7.4): 2.174992
• Log P: 3.967938
• 摩尔折射率: 108.6049 cm^3
• 极化性: 40.854595 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5