N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 730411
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2ccc(C(=O)Nc3cc(C(=O)C)ccc3)cc2)C(CCC1)C
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H24N2O2/c1-15-5-4-12-23(15)14-17-8-10-18(11-9-17)21(25)22-20-7-3-6-19(13-20)16(2)24/h3,6-11,13,15H,4-5,12,14H2,1-2H3,(H,22,25)
• InChIKey: UPIXDTFEOMDLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05596228
• LogD (pH = 7.4): 1.4742651
• Log P: 3.3865473
• 摩尔折射率: 102.4968 cm^3
• 极化性: 38.522762 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.54
• LOG S: -4.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5