N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 407483
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-26(23(29)19-13-16-7-3-5-11-21(16)25-22(19)28)18-9-6-12-27(15-18)14-17-8-2-4-10-20(17)24/h2,4,8,10,13,18H,3,5-7,9,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: MRCUMFAWBIVXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5525442
• LogD (pH = 7.4): 2.190106
• Log P: 2.5446978
• 摩尔折射率: 113.2184 cm^3
• 极化性: 42.564285 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: 3.05
• LOG S: -4.4
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4