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

• ChemBase编号: 337287
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-14(20-9-3-4-10-20)15-7-11-21(12-8-15)18(23)16-5-6-17(22)19(2)13-16/h5-6,13-15H,3-4,7-12H2,1-2H3
• InChIKey: UYKWXSGJGYUACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({4-[1-(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): -2.8619242
• LogD (pH = 7.4): -2.3263931
• Log P: 0.6257807
• 摩尔折射率: 92.7857 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.97
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3