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

• ChemBase编号: 494318
• 分子式: C24H29FN4OS
• 平均质量: 440.5766632
• 单一同位素质量: 440.20461079
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cn(nc2)C)CC1)C)c1sccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN4OS/c1-27-16-18(15-26-27)17-29-11-9-19(10-12-29)22(14-20-6-3-4-7-21(20)25)28(2)24(30)23-8-5-13-31-23/h3-8,13,15-16,19,22H,9-12,14,17H2,1-2H3
• InChIKey: ATXYQWXOIRWTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}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): 1.485181
• LogD (pH = 7.4): 3.256887
• Log P: 4.039463
• 摩尔折射率: 134.859 cm^3
• 极化性: 46.61751 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: 2.98
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7