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

• ChemBase编号: 579734
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1cc(=O)n(cc1)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H27N3O2/c1-19-12-7-15(14-17(19)22)18(23)21-11-3-2-6-16(21)8-13-20-9-4-5-10-20/h7,12,14,16H,2-6,8-11,13H2,1H3
• InChIKey: HJBAAFWVLGWMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-4-({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): -2.6543977
• LogD (pH = 7.4): -1.3128701
• 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