3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridin-4-one

• ChemBase编号: 457142
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N1CCC(CC1)C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1)C(C)C
• InChI: InChI=1S/C28H37N3O3/c1-20(2)31-18-24(26(32)25(19-31)28(34)30-15-11-21(3)12-16-30)27(33)29-14-7-10-23(13-17-29)22-8-5-4-6-9-22/h4-6,8-9,18-21,23H,7,10-17H2,1-3H3
• InChIKey: ZLLVUVLLAPQOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-isopropyl-3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)pyridin-4-one
• 别名: 1-isopropyl-3-[(4-methyl-1-piperidinyl)carbonyl]-5-[(4-phenyl-1-azepanyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7386296
• LogD (pH = 7.4): 3.7386308
• Log P: 3.7386308
• 摩尔折射率: 135.5355 cm^3
• 极化性: 51.79852 Å^3
• 极化表面积: 60.93 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: 1.66
• LOG S: -6.33
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3