1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 467076
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCSC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2S/c1-24-16-5-3-4-15(12-16)17-13-20-21-19(17)14-6-9-22(10-7-14)18(23)8-11-25-2/h3-5,12-14H,6-11H2,1-2H3,(H,20,21)
• InChIKey: FNMRWTCRXZBQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3821158
• LogD (pH = 7.4): 2.382181
• Log P: 2.382182
• 摩尔折射率: 103.3674 cm^3
• 极化性: 40.719574 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6