ethyl 1-[(5-{[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 745662
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)OCC)CCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C26H34N4O4/c1-3-34-26(33)20-7-5-13-30(16-20)17-21-9-10-22(25(32)28-21)24(31)27-15-18-8-11-23-19(14-18)6-4-12-29(23)2/h8-11,14,20H,3-7,12-13,15-17H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: PTWNZLMQTQUCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-{[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-{[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamoyl}-6-oxo-1H-pyridin-2-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-({[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}carbonyl)-6-oxo-1,6-dihydro-2-pyridinyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.169098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.050014388
• LogD (pH = 7.4): 1.6334995
• Log P: 1.933442
• 摩尔折射率: 134.6255 cm^3
• 极化性: 50.266968 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.73
• LOG S: -6.01
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6