6-ethyl-2-methyl-N-(1-phenylpiperidin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 554577
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-3-18-9-10-23-21(16-18)22(15-17(2)25-23)24(28)26-19-11-13-27(14-12-19)20-7-5-4-6-8-20/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,26,28)
• InChIKey: VIAQMMIZFLAIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(1-phenylpiperidin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(1-phenylpiperidin-4-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(1-phenyl-4-piperidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.293831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9951198
• LogD (pH = 7.4): 4.209007
• Log P: 4.2125034
• 摩尔折射率: 114.1377 cm^3
• 极化性: 44.41346 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4