N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoline-3-carboxamide

• ChemBase编号: 483595
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)22-15-21-9-3-5-11-24(21)27-16-22)17-19-7-6-13-29(18-19)14-12-20-8-2-4-10-23(20)26/h2-5,8-11,15-16,19H,6-7,12-14,17-18H2,1H3
• InChIKey: QHOHUAXLELBICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoline-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoline-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1520882
• LogD (pH = 7.4): 2.88245
• Log P: 4.1136928
• 摩尔折射率: 118.6054 cm^3
• 极化性: 46.33101 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: 3.64
• LOG S: -4.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6