5,6-dimethyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 832473
• 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(c(c1)C)C)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-13-11-17(18(23)21-14(13)2)19(24)22-9-6-16(7-10-22)25-12-15-5-3-4-8-20-15/h3-5,8,11,16H,6-7,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: GOYDHSDTNHEENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23126546
• LogD (pH = 7.4): 0.23920761
• Log P: 0.23940717
• 摩尔折射率: 96.2453 cm^3
• 极化性: 36.385525 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: 0.44
• LOG S: -0.76
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4