8-fluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 594604
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: n1c(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)23-15-14-20-11-5-13-22(26)24(20)27-23)21-12-7-17-29(18-21)16-6-10-19-8-3-2-4-9-19/h2-5,8-9,11,13-15,21H,6-7,10,12,16-18H2,1H3
• InChIKey: JTHCCHVOLJLUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9456397
• LogD (pH = 7.4): 3.6768882
• Log P: 4.8993573
• 摩尔折射率: 117.8944 cm^3
• 极化性: 46.341194 Å^3
• 极化表面积: 36.44 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: 4.62
• LOG S: -4.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6