3-(azepane-1-carbonyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 448504
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)Cc1cc(OC)ccc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C28H37N3O4/c1-3-22-12-6-9-16-31(22)28(34)25-20-29(18-21-11-10-13-23(17-21)35-2)19-24(26(25)32)27(33)30-14-7-4-5-8-15-30/h10-11,13,17,19-20,22H,3-9,12,14-16,18H2,1-2H3
• InChIKey: JMERPWDPWUSSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7633028
• LogD (pH = 7.4): 3.763305
• Log P: 3.763305
• 摩尔折射率: 137.1945 cm^3
• 极化性: 52.475437 Å^3
• 极化表面积: 70.16 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: 1.43
• LOG S: -5.38
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4