1-ethyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 466712
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-3-21-11-8-16(14-19(21)23)20(24)22-12-9-18(10-13-22)25-17-6-4-15(2)5-7-17/h4-8,11,14,18H,3,9-10,12-13H2,1-2H3
• InChIKey: QBKBKQDLWYYBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8384409
• LogD (pH = 7.4): 1.8384418
• Log P: 1.838442
• 摩尔折射率: 98.3308 cm^3
• 极化性: 37.18626 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4