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

• ChemBase编号: 484240
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-25-16-20(22(27)19-11-5-6-12-21(19)25)23(28)24-18-10-7-13-26(15-18)14-17-8-3-2-4-9-17/h5-6,11-12,16-18H,2-4,7-10,13-15H2,1H3,(H,24,28)
• InChIKey: HOPQYMDNBVANQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40949315
• LogD (pH = 7.4): 2.1325915
• Log P: 3.3883312
• 摩尔折射率: 113.022 cm^3
• 极化性: 43.12921 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.68
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4