N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 409070
• 分子式: C27H35FN4OS
• 平均质量: 482.6564032
• 单一同位素质量: 482.25156098
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2cscc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)C
• InChI: InChI=1S/C27H35FN4OS/c1-5-32-20(3)24(19(2)29-32)17-31-13-10-21(11-14-31)26(16-22-8-6-7-9-25(22)28)30(4)27(33)23-12-15-34-18-23/h6-9,12,15,18,21,26H,5,10-11,13-14,16-17H2,1-4H3
• InChIKey: ANWMFPZGCZBQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-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-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[(1-ethyl-3,5-dimethyl-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): 1.728086
• LogD (pH = 7.4): 3.4815323
• Log P: 4.594763
• 摩尔折射率: 149.5647 cm^3
• 极化性: 51.970287 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: 4.41
• LOG S: -5.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7