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

• ChemBase编号: 500018
• 分子式: C28H34FN3OS
• 平均质量: 479.6524632
• 单一同位素质量: 479.24066194
• SMILES: N(C(C1CCN(Cc2c3c(ncc2)cccc3)CC1)Cc1ccc(F)cc1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1ccnc2c1cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C28H34FN3OS/c1-31(28(33)14-18-34-2)27(19-21-7-9-24(29)10-8-21)22-12-16-32(17-13-22)20-23-11-15-30-26-6-4-3-5-25(23)26/h3-11,15,22,27H,12-14,16-20H2,1-2H3
• InChIKey: JMCYSTRCXCPGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(4-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): 1.8045521
• LogD (pH = 7.4): 3.3419876
• Log P: 5.060345
• 摩尔折射率: 139.3977 cm^3
• 极化性: 55.21121 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: -5.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8