N-[2-(2-fluorophenyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 669310
• 分子式: C26H28FN3O2S2
• 平均质量: 497.6478232
• 单一同位素质量: 497.16069737
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)CSc2ncccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1F)CSc1ccccn1
• InChI: InChI=1S/C26H28FN3O2S2/c1-29(26(32)21-11-15-33-17-21)23(16-20-6-2-3-7-22(20)27)19-9-13-30(14-10-19)25(31)18-34-24-8-4-5-12-28-24/h2-8,11-12,15,17,19,23H,9-10,13-14,16,18H2,1H3
• InChIKey: NZTVGUYPTGSJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}ethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 18.791613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3469806
• LogD (pH = 7.4): 4.349792
• Log P: 4.349828
• 摩尔折射率: 136.3921 cm^3
• 极化性: 51.744568 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8