N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

• ChemBase编号: 500543
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CNC(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-3-4-16(2)19(11-15)14-23-10-9-17(13-23)12-22-21(25)18-5-7-20(24)8-6-18/h3-8,11,17,24H,9-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: WRWWIVFWXQKMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• IUPAC传统名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• 别名: N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-4-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.402345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26807368
• LogD (pH = 7.4): 1.6870775
• Log P: 2.5258865
• 摩尔折射率: 102.2783 cm^3
• 极化性: 38.737564 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: 3.28
• LOG S: -3.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5