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

• ChemBase编号: 840795
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCC(C(=O)NCCN2c3c(CCC2)cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c29-24-13-12-22(19-28(24)17-14-20-7-2-1-3-8-20)25(30)26-15-18-27-16-6-10-21-9-4-5-11-23(21)27/h1-5,7-9,11,22H,6,10,12-19H2,(H,26,30)
• InChIKey: SPPYGDGOCLCCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-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-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.867704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2444925
• LogD (pH = 7.4): 3.290754
• Log P: 3.291377
• 摩尔折射率: 120.3562 cm^3
• 极化性: 45.88755 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7