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

• ChemBase编号: 634141
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2ccc(SC)cc2)CCC1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)19-11-17(21-22-19)13-23-10-4-5-16(12-23)20(24)15-6-8-18(25-3)9-7-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: JNUFDIFNSSOOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7109902
• LogD (pH = 7.4): 3.907867
• Log P: 3.9988294
• 摩尔折射率: 106.7151 cm^3
• 极化性: 40.80475 Å^3
• 极化表面积: 48.99 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: 4.09
• LOG S: -4.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4