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

• ChemBase编号: 365590
• 分子式: C25H31FN4OS
• 平均质量: 454.6032432
• 单一同位素质量: 454.22026085
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(N(C(=O)c2cscc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cnn(c1C)C)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C25H31FN4OS/c1-18-22(15-27-29(18)3)16-30-11-8-19(9-12-30)24(14-20-6-4-5-7-23(20)26)28(2)25(31)21-10-13-32-17-21/h4-7,10,13,15,17,19,24H,8-9,11-12,14,16H2,1-3H3
• InChIKey: PONPKIQMLQGGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[(1,5-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): 1.3569525
• LogD (pH = 7.4): 3.1264126
• Log P: 4.106585
• 摩尔折射率: 140.2246 cm^3
• 极化性: 48.37243 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7