3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 840919
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C
• InChI: InChI=1S/C28H39N3O4/c1-4-23-7-5-6-12-31(23)28(33)27-25(20-35-24-10-8-21(2)9-11-24)30(22(3)19-26(27)32)14-13-29-15-17-34-18-16-29/h8-11,19,23H,4-7,12-18,20H2,1-3H3
• InChIKey: NLMYXFMODMVXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(2-ethylpiperidine-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]pyridin-4-one
• 别名: 3-[(2-ethyl-1-piperidinyl)carbonyl]-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1095617
• LogD (pH = 7.4): 3.6642897
• Log P: 3.6788683
• 摩尔折射率: 141.2624 cm^3
• 极化性: 53.409733 Å^3

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.24