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

• ChemBase编号: 735403
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C21H26N2O4/c1-3-22-11-9-17(12-20(22)24)21(25)23-10-5-6-16(14-23)15-27-19-8-4-7-18(13-19)26-2/h4,7-9,11-13,16H,3,5-6,10,14-15H2,1-2H3
• InChIKey: GSXBOGBUNHRRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6695054
• LogD (pH = 7.4): 1.6695067
• Log P: 1.6695068
• 摩尔折射率: 104.472 cm^3
• 极化性: 39.788483 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6