N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 364839
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(C(=O)NC3CN(C(=O)C4CC4)CCC3)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N3O2/c1-13-9-14(2)20-18(10-13)19(11-15(3)23-20)21(26)24-17-5-4-8-25(12-17)22(27)16-6-7-16/h9-11,16-17H,4-8,12H2,1-3H3,(H,24,26)
• InChIKey: ABLRTUCPYVMVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.46463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8488243
• LogD (pH = 7.4): 2.8542597
• Log P: 2.8543293
• 摩尔折射率: 105.529 cm^3
• 极化性: 41.397335 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3