4-(piperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase编号: 724141
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H24N4O/c24-19(23-12-11-22-18-4-2-10-21-14-18)16-7-5-15(6-8-16)17-3-1-9-20-13-17/h2,4-8,10,14,17,20,22H,1,3,9,11-13H2,(H,23,24)
• InChIKey: DSWMJEFJDBMRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 4-piperidin-3-yl-N-[2-(pyridin-3-ylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.12063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2074373
• LogD (pH = 7.4): -1.2250255
• Log P: 1.2874074
• 摩尔折射率: 97.503 cm^3
• 极化性: 36.606983 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.6
• LOG S: -2.08
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6