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

• ChemBase编号: 482572
• 分子式: C25H30ClFN4OS
• 平均质量: 489.0483032
• 单一同位素质量: 488.1812885
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C25H30ClFN4OS/c1-17-20(24(26)30(3)28-17)16-31-12-10-18(11-13-31)22(15-19-7-4-5-8-21(19)27)29(2)25(32)23-9-6-14-33-23/h4-9,14,18,22H,10-13,15-16H2,1-3H3
• InChIKey: VWEWULIPPGLSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• 别名: N-[1-{1-[(5-chloro-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): 2.4654403
• LogD (pH = 7.4): 4.116319
• Log P: 4.4898887
• 摩尔折射率: 144.2564 cm^3
• 极化性: 50.309895 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: 4.36
• LOG S: -5.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7