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

• ChemBase编号: 745828
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-10-17(23)18(14(2)21-13)19(24)22-8-5-16(6-9-22)25-12-15-4-3-7-20-11-15/h3-4,7,10-11,16H,5-6,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: MYQKYLQIRPTOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.78333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3133866
• LogD (pH = 7.4): 0.372694
• Log P: 0.37353647
• 摩尔折射率: 97.8757 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: 0.03
• LOG S: -1.73
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4