1-methyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 716029
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H25N3O3/c1-19-13-15(4-5-16(19)22)18(24)21-11-7-14(8-12-21)6-10-20-9-2-3-17(20)23/h4-5,13-14H,2-3,6-12H2,1H3
• InChIKey: DKAQJTRZDXGZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37608105
• LogD (pH = 7.4): -0.37607956
• Log P: -0.37607953
• 摩尔折射率: 92.6704 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.26
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4