6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 592506
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1c2c(CCC1)cccc2)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H28N4O2/c28-22-11-10-19(16-27(22)17-20-8-3-4-12-24-20)23(29)25-13-15-26-14-5-7-18-6-1-2-9-21(18)26/h1-4,6,8-9,12,19H,5,7,10-11,13-17H2,(H,25,29)
• InChIKey: QFCXTANSIHFHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.597315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8019445
• LogD (pH = 7.4): 1.865665
• Log P: 1.8665154
• 摩尔折射率: 112.9221 cm^3
• 极化性: 43.141743 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6