3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase编号: 736301
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: c1(C(=O)N2CC(c3c(c4c(C)cccc4)cn[nH]3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C24H27N3OS/c1-16-7-2-4-10-19(16)21-13-25-26-22(21)17-9-6-12-27(14-17)24(28)23-20-11-5-3-8-18(20)15-29-23/h2,4,7,10,13,15,17H,3,5-6,8-9,11-12,14H2,1H3,(H,25,26)
• InChIKey: LGXVJJAPMAMVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.29815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2559323
• LogD (pH = 7.4): 5.255997
• Log P: 5.2559977
• 摩尔折射率: 119.808 cm^3
• 极化性: 45.894802 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3