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

• ChemBase编号: 515871
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H32N4O2/c30-24-12-11-21(19-29(24)18-13-22-9-3-4-14-26-22)25(31)27-15-6-17-28-16-5-8-20-7-1-2-10-23(20)28/h1-4,7,9-10,14,21H,5-6,8,11-13,15-19H2,(H,27,31)
• InChIKey: RHPVCKXZFHTTBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.690181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8282058
• LogD (pH = 7.4): 2.157705
• Log P: 2.163488
• 摩尔折射率: 122.4869 cm^3
• 极化性: 46.82642 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8