1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 836727
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H31N3OS/c1-15(2)25-17(4)21(16(3)23-25)14-24-12-6-7-19(13-24)22(26)18-8-10-20(27-5)11-9-18/h8-11,15,19H,6-7,12-14H2,1-5H3
• InChIKey: IOCAABZTXJMNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.495487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6301273
• LogD (pH = 7.4): 3.3896103
• Log P: 4.0582914
• 摩尔折射率: 127.2166 cm^3
• 极化性: 44.32939 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4