N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 600851
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C27H31FN4O2S/c1-31(26(33)24-11-6-16-35-24)23(17-19-7-2-4-9-21(19)28)18-12-14-32(15-13-18)27(34)25-20-8-3-5-10-22(20)29-30-25/h2,4,6-7,9,11,16,18,23H,3,5,8,10,12-15,17H2,1H3,(H,29,30)
• InChIKey: MRNGFRSEWTWCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.335919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.518451
• LogD (pH = 7.4): 4.5185037
• Log P: 4.5185537
• 摩尔折射率: 136.908 cm^3
• 极化性: 50.847687 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6