6-ethyl-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 683635
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1CN(C(=O)CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H23N3O2/c1-4-13-5-7-17-15(10-13)16(9-12(2)20-17)19(24)21-14-6-8-18(23)22(3)11-14/h5,7,9-10,14H,4,6,8,11H2,1-3H3,(H,21,24)
• InChIKey: RSCZYCSTABZXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(1-methyl-6-oxo-3-piperidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.277068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.821489
• LogD (pH = 7.4): 1.8268175
• Log P: 1.8268859
• 摩尔折射率: 93.0439 cm^3
• 极化性: 36.676086 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: 2.02
• LOG S: -3.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3