N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 565294
• 分子式: C26H33FN4OS
• 平均质量: 468.6298232
• 单一同位素质量: 468.23591092
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN4OS/c1-4-31-18-22(19(2)28-31)17-30-13-11-20(12-14-30)24(16-21-8-5-6-9-23(21)27)29(3)26(32)25-10-7-15-33-25/h5-10,15,18,20,24H,4,11-14,16-17H2,1-3H3
• InChIKey: FAKBAMYRESLSFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8518053
• LogD (pH = 7.4): 3.6255355
• Log P: 4.5276413
• 摩尔折射率: 144.1991 cm^3
• 极化性: 50.214745 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7