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

• ChemBase编号: 351014
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H33N3O2/c30-25-14-13-23(20-29(25)19-15-21-8-2-1-3-9-21)26(31)27-16-7-18-28-17-6-11-22-10-4-5-12-24(22)28/h1-5,8-10,12,23H,6-7,11,13-20H2,(H,27,31)
• InChIKey: YQKNWMZKVLWCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.943441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0600276
• LogD (pH = 7.4): 3.3461385
• Log P: 3.3513367
• 摩尔折射率: 125.2216 cm^3
• 极化性: 47.73101 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8