N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 755068
• 分子式: C23H30FN3O2S2
• 平均质量: 463.6316032
• 单一同位素质量: 463.17634744
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1)Cc1ncsc1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)Cc1ncsc1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H30FN3O2S2/c1-26(22(28)9-12-30-2)21(13-18-5-3-4-6-20(18)24)17-7-10-27(11-8-17)23(29)14-19-15-31-16-25-19/h3-6,15-17,21H,7-14H2,1-2H3
• InChIKey: QRUNBDMBTVTYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1,3-thiazol-4-ylacetyl)-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): 3.283895
• LogD (pH = 7.4): 3.284092
• Log P: 3.2840946
• 摩尔折射率: 124.6933 cm^3
• 极化性: 47.91538 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.54
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8