N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 846648
• 分子式: C28H34FN3OS
• 平均质量: 479.6524632
• 单一同位素质量: 479.24066194
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1ccc2c(n1)cccc2)Cc1ccccc1F)C
• InChI: InChI=1S/C28H34FN3OS/c1-31(28(33)15-18-34-2)27(19-23-8-3-5-9-25(23)29)22-13-16-32(17-14-22)20-24-12-11-21-7-4-6-10-26(21)30-24/h3-12,22,27H,13-20H2,1-2H3
• InChIKey: YKLYAPNKMHKNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.851954
• LogD (pH = 7.4): 4.5857124
• Log P: 5.141817
• 摩尔折射率: 138.8755 cm^3
• 极化性: 55.21151 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8