3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 756578
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-20(24-16-18-4-3-10-22-15-18)7-6-17-8-12-25(13-9-17)21(27)14-19-5-1-2-11-23-19/h1-5,10-11,15,17H,6-9,12-14,16H2,(H,24,26)
• InChIKey: WGYFSLANHRMGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2-pyridinylacetyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.310562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9496218
• LogD (pH = 7.4): 1.0480281
• Log P: 1.0493965
• 摩尔折射率: 103.1849 cm^3
• 极化性: 40.065483 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7