4-{3-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propanamido}benzamide

• ChemBase编号: 699761
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1ccc(NC(=O)CCN2CC(Cc3cnccc3)CCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c22-21(27)18-5-7-19(8-6-18)24-20(26)9-12-25-11-2-4-17(15-25)13-16-3-1-10-23-14-16/h1,3,5-8,10,14,17H,2,4,9,11-13,15H2,(H2,22,27)(H,24,26)
• InChIKey: FOGJHJRPKURXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propanamido}benzamide
• 别名: 4-({3-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propanoyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.512844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6977912
• LogD (pH = 7.4): -0.108849555
• Log P: 1.7661469
• 摩尔折射率: 107.2805 cm^3
• 极化性: 40.345512 Å^3
• 极化表面积: 88.32 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: 1.95
• LOG S: -2.24
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7