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

• ChemBase编号: 505495
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H31N3O3/c1-27-15-14-24-16-18(9-10-20(24)25)21(26)22-11-5-13-23-12-4-7-17-6-2-3-8-19(17)23/h2-3,6,8,18H,4-5,7,9-16H2,1H3,(H,22,26)
• InChIKey: QTNVGIRYNNAIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.918468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99991786
• LogD (pH = 7.4): 1.2860286
• Log P: 1.291227
• 摩尔折射率: 106.8975 cm^3
• 极化性: 40.671974 Å^3
• 极化表面积: 61.88 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: 2.62
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7