1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 685603
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(N1CCNCC1C(=O)NCc1ccncc1)CCn1ccccc1=O
• InChI: InChI=1S/C19H23N5O3/c25-17-3-1-2-10-23(17)11-6-18(26)24-12-9-21-14-16(24)19(27)22-13-15-4-7-20-8-5-15/h1-5,7-8,10,16,21H,6,9,11-14H2,(H,22,27)
• InChIKey: LSYICZMZYZTZRS-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-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-oxopyridin-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.923819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0090187
• LogD (pH = 7.4): -1.4948076
• Log P: -1.3265111
• 摩尔折射率: 101.1015 cm^3
• 极化性: 38.446175 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