N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 643934
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-17-5-2-3-6-21(17)16-24(13-14-25)22(26)19-10-8-18(9-11-19)20-7-4-12-23-15-20/h2-3,5-6,8-11,20,23,25H,4,7,12-16H2,1H3
• InChIKey: QLALUPBRYHBYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-(2-methylbenzyl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.572955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21625769
• LogD (pH = 7.4): 0.49616855
• Log P: 3.0020494
• 摩尔折射率: 106.2199 cm^3
• 极化性: 40.595615 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: 2.51
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6