4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 850852
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-9-14(2)21-18(23)17(13)19(24)22-8-4-6-16(11-22)25-12-15-5-3-7-20-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,21,23)
• InChIKey: AIFCWCCLZZVIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55518824
• LogD (pH = 7.4): 0.61442345
• Log P: 0.6153382
• 摩尔折射率: 96.5467 cm^3
• 极化性: 36.384415 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4