3-[2-(methylsulfanyl)benzoyl]-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 823708
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cc[nH]n1
• InChI: InChI=1S/C17H21N3OS/c1-22-16-7-3-2-6-15(16)17(21)13-5-4-10-20(11-13)12-14-8-9-18-19-14/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)
• InChIKey: ASEAWSYVNYEBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: [2-(methylthio)phenyl][1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.186626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9452814
• LogD (pH = 7.4): 2.868716
• Log P: 2.9117727
• 摩尔折射率: 92.5698 cm^3
• 极化性: 35.358738 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4