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

• ChemBase编号: 417127
• 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(CC)C)C(=O)N1CCCCCC1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H37N3O3/c1-3-21(2)31-19-24(27(33)29-15-9-4-5-10-16-29)26(32)25(20-31)28(34)30-17-13-23(14-18-30)22-11-7-6-8-12-22/h6-8,11-12,19-21,23H,3-5,9-10,13-18H2,1-2H3
• InChIKey: AOGOBHRLQRHQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(butan-2-yl)-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(4-phenylpiperidine-1-carbonyl)-1-(sec-butyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-1-sec-butyl-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): 3.9741328
• LogD (pH = 7.4): 3.9741342
• Log P: 3.9741342
• 摩尔折射率: 135.5109 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: 1.67
• LOG S: -6.22
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4