N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 840241
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H29N3O2/c1-27(25(30)22-17-24(29)26-23-14-6-5-13-21(22)23)20-12-8-16-28(18-20)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,13-14,17,20H,7-8,11-12,15-16,18H2,1H3,(H,26,29)
• InChIKey: CMSJZCMXSZDGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5595743
• LogD (pH = 7.4): 2.2211328
• Log P: 3.670551
• 摩尔折射率: 122.0929 cm^3
• 极化性: 46.095524 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6