N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 364546
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C25H32FN3O2/c1-28(25(31)22-16-20-4-2-3-5-23(20)27-24(22)30)17-19-11-14-29(15-12-19)13-10-18-6-8-21(26)9-7-18/h6-9,16,19H,2-5,10-15,17H2,1H3,(H,27,30)
• InChIKey: XMVPHQNYMSUORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.967711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33582854
• LogD (pH = 7.4): 1.282259
• Log P: 2.8365567
• 摩尔折射率: 123.0122 cm^3
• 极化性: 46.169178 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: 2.7
• LOG S: -5.21
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6