1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 509408
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H27N3O2S/c1-29-20-11-9-17(10-12-20)23-19(14-25-26-23)16-27-13-5-6-18(15-27)24(28)21-7-3-4-8-22(21)30-2/h3-4,7-12,14,18H,5-6,13,15-16H2,1-2H3,(H,25,26)
• InChIKey: FRAVETKUSZUPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.518249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.382265
• LogD (pH = 7.4): 4.123359
• Log P: 4.705705
• 摩尔折射率: 124.3194 cm^3
• 极化性: 48.851147 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 4.72
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5