N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-4-methylbenzamide

• ChemBase编号: 831341
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-2-8-21(9-3-17)23(28)24-12-10-22(27)25-13-11-20(15-25)14-18-4-6-19(16-26)7-5-18/h2-9,20,26H,10-16H2,1H3,(H,24,28)
• InChIKey: PXIBQLWGSAGTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-4-methylbenzamide
• IUPAC传统名: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-4-methylbenzamide
• 别名: N-(3-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-3-oxopropyl)-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.808042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.498182
• LogD (pH = 7.4): 2.4981823
• Log P: 2.4981823
• 摩尔折射率: 110.9984 cm^3
• 极化性: 42.183945 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7