N-{[4-(aminomethyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 724793
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H24N4O/c20-12-15-5-7-16(8-6-15)13-22-19(24)18(23-10-1-2-11-23)17-4-3-9-21-14-17/h3-9,14,18H,1-2,10-13,20H2,(H,22,24)
• InChIKey: RJBYSXYQRCGSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[4-(aminomethyl)benzyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.126093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6893346
• LogD (pH = 7.4): -1.2251906
• Log P: 1.0596823
• 摩尔折射率: 95.6196 cm^3
• 极化性: 37.28783 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.71
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6