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

• ChemBase编号: 846008
• 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)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCNc1ncccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-10-22-19(15)23-11-12-24-20(25)17-7-2-6-16(13-17)18-8-4-9-21-14-18/h2-3,5-7,10,13,18,21H,4,8-9,11-12,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IWMWAYLLBRQWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.073713
• LogD (pH = 7.4): -0.24915521
• Log P: 2.3952863
• 摩尔折射率: 102.8577 cm^3
• 极化性: 38.372658 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: 2.5
• LOG S: -3.8
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6