N-cyclopropyl-3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 385906
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C24H31N3O2/c1-3-17-4-8-22-20(15-17)21(14-16(2)25-22)24(29)27-12-10-18(11-13-27)5-9-23(28)26-19-6-7-19/h4,8,14-15,18-19H,3,5-7,9-13H2,1-2H3,(H,26,28)
• InChIKey: PYIZJOAZYNNDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• 摩尔折射率: 114.5729 cm^3
• 极化性: 45.162437 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.605858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1018345
• LogD (pH = 7.4): 3.1067686
• Log P: 3.1068318

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.1