1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 439978
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)NCc2ncccc2)CNCC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(N1CCNCC1C(=O)NCc1ccccn1)CCn1ccccc1=O
• InChI: InChI=1S/C19H23N5O3/c25-17-6-2-4-10-23(17)11-7-18(26)24-12-9-20-14-16(24)19(27)22-13-15-5-1-3-8-21-15/h1-6,8,10,16,20H,7,9,11-14H2,(H,22,27)
• InChIKey: AWIOTPUURRASMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-oxopyridin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.427739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.835841
• LogD (pH = 7.4): -1.4119464
• Log P: -1.2450392
• 摩尔折射率: 100.5793 cm^3
• 极化性: 38.447247 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -0.87
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6