N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide

• ChemBase编号: 520833
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)22-8-9-24-21(17-22)6-4-13-27-24)18-19-10-14-29(15-11-19)16-12-20-5-2-3-7-23(20)26/h2-9,13,17,19H,10-12,14-16,18H2,1H3
• InChIKey: LKJWCFJIIYKHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-6-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1462423
• LogD (pH = 7.4): 2.9020708
• Log P: 4.072136
• 摩尔折射率: 118.7042 cm^3
• 极化性: 46.327866 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: 3.54
• LOG S: -4.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6