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

• ChemBase编号: 439721
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C25H30FN3O3/c26-21-9-3-1-8-19(21)15-27-23(30)12-11-17-6-5-13-29(16-17)25(32)20-14-18-7-2-4-10-22(18)28-24(20)31/h1,3,8-9,14,17H,2,4-7,10-13,15-16H2,(H,27,30)(H,28,31)
• InChIKey: VYFONSCAYZQUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2614543
• LogD (pH = 7.4): 2.2613516
• Log P: 2.2614567
• 摩尔折射率: 122.188 cm^3
• 极化性: 45.951286 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.07
• LOG S: -6.44
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6