N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 319395
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H25N3O2/c1-15-6-4-9-19(24)23(15)13-5-11-22-20(25)18-8-3-2-7-17(18)16-10-12-21-14-16/h2-4,6-9,16,21H,5,10-14H2,1H3,(H,22,25)
• InChIKey: LGEWNRJYOIIASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.181532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1176372
• LogD (pH = 7.4): -1.7538134
• Log P: 1.1170577
• 摩尔折射率: 102.4336 cm^3
• 极化性: 37.815533 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6