N-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 845975
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CNC(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H24N2O2/c1-16(24)20-9-5-6-17(12-20)14-23-11-10-18(15-23)13-22-21(25)19-7-3-2-4-8-19/h2-9,12,18H,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: NXYFVZFLBFYAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: N-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: N-{[1-(3-acetylbenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.967969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1054966
• LogD (pH = 7.4): 1.8434206
• Log P: 2.4140778
• 摩尔折射率: 100.6178 cm^3
• 极化性: 38.339775 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6