1-ethyl-4-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 865568
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H28N2O3/c1-4-19-8-7-15(12-17(19)22)18(23)20-9-5-14(6-10-20)16(21)11-13(2)3/h7-8,12-14,16,21H,4-6,9-11H2,1-3H3
• InChIKey: LEJXIVCQKCGJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1221538
• LogD (pH = 7.4): 1.1221548
• Log P: 1.1221548
• 摩尔折射率: 91.9401 cm^3
• 极化性: 34.98345 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.38
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5