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

• ChemBase编号: 819934
• 分子式: C25H31FN4OS
• 平均质量: 454.6032432
• 单一同位素质量: 454.22026085
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN4OS/c1-18-21(16-28(2)27-18)17-30-12-10-19(11-13-30)23(15-20-7-4-5-8-22(20)26)29(3)25(31)24-9-6-14-32-24/h4-9,14,16,19,23H,10-13,15,17H2,1-3H3
• InChIKey: GAVXEHPLQDFLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• 别名: N-[1-{1-[(1,3-dimethyl-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): 1.4478446
• LogD (pH = 7.4): 3.219408
• Log P: 4.170833
• 摩尔折射率: 139.4505 cm^3
• 极化性: 48.37649 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: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7