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

• ChemBase编号: 558422
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: n1c2c(ccc1CN1CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H28FN3O/c1-18-15-21(26)10-12-23(18)28-25(30)13-8-19-5-4-14-29(16-19)17-22-11-9-20-6-2-3-7-24(20)27-22/h2-3,6-7,9-12,15,19H,4-5,8,13-14,16-17H2,1H3,(H,28,30)
• InChIKey: JFSJJVZOXRSKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5229535
• LogD (pH = 7.4): 4.291014
• Log P: 5.028429
• 摩尔折射率: 119.0157 cm^3
• 极化性: 46.533703 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6