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

• ChemBase编号: 783961
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-19-14-15(7-8-17(19)22)18(23)21-12-3-2-6-16(21)9-13-20-10-4-5-11-20/h7-8,14,16H,2-6,9-13H2,1H3
• InChIKey: ISMPHUVAFJIIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({2-[2-(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): -2.6543984
• LogD (pH = 7.4): -1.3128703
• Log P: 0.7105363
• 摩尔折射率: 92.7945 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 43.86 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: 0.67
• LOG S: -2.09
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4