N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 447831
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H30FN3O2/c1-28-18-23(25(31)22-5-3-4-6-24(22)28)26(32)29(2)17-20-12-15-30(16-13-20)14-11-19-7-9-21(27)10-8-19/h3-10,18,20H,11-17H2,1-2H3
• InChIKey: STJWKEIJTAXDPH-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,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9793774
• LogD (pH = 7.4): 2.7529433
• Log P: 3.656758
• 摩尔折射率: 126.7965 cm^3
• 极化性: 47.499226 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.73
• LOG S: -4.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6