N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 865722
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-16(29)25-20-10-11-23-17(13-20)4-7-22(27-23)15-28-12-2-3-21(14-28)26-19-8-5-18(24)6-9-19/h4-11,13,21,26H,2-3,12,14-15H2,1H3,(H,25,29)
• InChIKey: UUOQGHKWRJCPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• 别名: N-[2-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)-6-quinolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0087061
• LogD (pH = 7.4): 2.7367876
• Log P: 3.274245
• 摩尔折射率: 114.5732 cm^3
• 极化性: 44.053646 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.06
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5