4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide

• ChemBase编号: 708809
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-20(23-11-12-24-21(27)19-5-4-10-22-15-19)18-8-6-17(7-9-18)16-25-13-2-1-3-14-25/h4-10,15H,1-3,11-14,16H2,(H,23,26)(H,24,27)
• InChIKey: SVMVKHSDQVKLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• 别名: N-(2-{[4-(piperidin-1-ylmethyl)benzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.795829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6817583
• LogD (pH = 7.4): -0.060134772
• Log P: 1.4976898
• 摩尔折射率: 106.625 cm^3
• 极化性: 40.214867 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7