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

• ChemBase编号: 465742
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-22-11-9-18(13-20(22)24)21(25)23-10-5-7-17(14-23)15-26-19-8-4-6-16(2)12-19/h4,6,8-9,11-13,17H,3,5,7,10,14-15H2,1-2H3
• InChIKey: OGLZISWGZJRJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-({3-[(3-methylphenoxy)methyl]-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): 2.3405979
• LogD (pH = 7.4): 2.3405993
• Log P: 2.3405993
• 摩尔折射率: 103.05 cm^3
• 极化性: 39.027905 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5