3-(piperidin-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase编号: 435485
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(24-12-4-11-23-19-8-3-10-22-15-19)17-6-1-5-16(13-17)18-7-2-9-21-14-18/h1,3,5-6,8,10,13,15,18,21,23H,2,4,7,9,11-12,14H2,(H,24,25)
• InChIKey: YLIDLSVDHMPHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• 别名: 3-piperidin-3-yl-N-[3-(pyridin-3-ylamino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.01382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1779869
• LogD (pH = 7.4): -1.1330501
• Log P: 1.3473672
• 摩尔折射率: 102.3684 cm^3
• 极化性: 38.450443 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.94
• LOG S: -2.47
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7