ethyl 1-{1-cyclopentyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 480035
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1
• InChI: InChI=1S/C24H35N3O5/c1-4-32-24(31)17-8-7-11-26(13-17)23(30)20-15-27(18-9-5-6-10-18)14-19(21(20)28)22(29)25-12-16(2)3/h14-18H,4-13H2,1-3H3,(H,25,29)
• InChIKey: LDTHRTYIAVXKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-cyclopentyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-cyclopentyl-5-[(2-methylpropyl)carbamoyl]-4-oxopyridine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({1-cyclopentyl-5-[(isobutylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.229892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2191532
• LogD (pH = 7.4): 2.219154
• Log P: 2.219154
• 摩尔折射率: 121.2972 cm^3
• 极化性: 46.69661 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -6.36
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5