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

• ChemBase编号: 497953
• 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)c2cscc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN4OS/c1-4-31-17-23(19(2)28-31)16-30-12-9-20(10-13-30)25(15-21-7-5-6-8-24(21)27)29(3)26(32)22-11-14-33-18-22/h5-8,11,14,17-18,20,25H,4,9-10,12-13,15-16H2,1-3H3
• InChIKey: XLMNYBDCUWQGBV-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-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7193658
• LogD (pH = 7.4): 3.493096
• Log P: 4.3952017
• 摩尔折射率: 144.415 cm^3
• 极化性: 50.209232 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: -5.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7