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

• ChemBase编号: 783435
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CCCN(C1)C(=O)C1CC1)c(c(n2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-13-6-9-19-18(11-13)20(14(2)15(3)23-19)21(26)24-17-5-4-10-25(12-17)22(27)16-7-8-16/h6,9,11,16-17H,4-5,7-8,10,12H2,1-3H3,(H,24,26)
• InChIKey: QHPNZJSBJJHNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.597304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.841292
• LogD (pH = 7.4): 2.8541627
• Log P: 2.8543293
• 摩尔折射率: 105.529 cm^3
• 极化性: 41.396584 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