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

• ChemBase编号: 339462
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C18H21N3O3/c1-12-11-13(2)20-17(22)16(12)18(23)21-9-5-15(6-10-21)24-14-3-7-19-8-4-14/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H,20,22)
• InChIKey: PRTBVWRAVFYSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0339775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59572935
• LogD (pH = 7.4): 0.08152406
• Log P: 0.12448727
• 摩尔折射率: 91.6636 cm^3
• 极化性: 34.534462 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3