3-(azepane-1-carbonyl)-1-(2-methylpropyl)-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 510977
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H37N3O3/c1-21(2)18-29-19-24(27(33)30-14-8-3-4-9-15-30)26(32)25(20-29)28(34)31-16-12-23(13-17-31)22-10-6-5-7-11-22/h5-7,10-11,19-21,23H,3-4,8-9,12-18H2,1-2H3
• InChIKey: PTVZTKYDNRRERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(2-methylpropyl)-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(2-methylpropyl)-5-(4-phenylpiperidine-1-carbonyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-1-isobutyl-5-[(4-phenyl-1-piperidinyl)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): 3.9225307
• LogD (pH = 7.4): 3.9225318
• Log P: 3.922532
• 摩尔折射率: 135.5637 cm^3
• 极化性: 51.79851 Å^3
• 极化表面积: 60.93 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: 1.76
• LOG S: -6.62
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4