2-oxo-N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}butanamide

• ChemBase编号: 742454
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(NCC1CN(Cc2ncccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O2/c1-2-15(20)16(21)18-10-13-6-5-9-19(11-13)12-14-7-3-4-8-17-14/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: ZQZDAJWQJDKGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}butanamide
• IUPAC传统名: 2-oxo-N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}butanamide
• 别名: 2-oxo-N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.147599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11252015
• LogD (pH = 7.4): 1.1811142
• Log P: 1.3003794
• 摩尔折射率: 81.4393 cm^3
• 极化性: 31.763224 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6