N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 772020
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H28FN3O/c1-18-15-22(26)10-11-23(18)28-24(30)12-9-19-5-4-14-29(16-19)17-21-7-2-6-20-8-3-13-27-25(20)21/h2-3,6-8,10-11,13,15,19H,4-5,9,12,14,16-17H2,1H3,(H,28,30)
• InChIKey: KUFZFHSGGGFUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.628553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.643729
• LogD (pH = 7.4): 3.111737
• Log P: 4.946957
• 摩尔折射率: 119.5379 cm^3
• 极化性: 46.533607 Å^3
• 极化表面积: 45.23 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: 4.29
• LOG S: -5.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6