3-[4-(methylsulfanyl)benzoyl]-1-(3-phenylprop-2-yn-1-yl)piperidine

• ChemBase编号: 571055
• 分子式: C22H23NOS
• 平均质量: 349.48912
• 单一同位素质量: 349.15003536
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(CC#Cc2ccccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H23NOS/c1-25-21-13-11-19(12-14-21)22(24)20-10-6-16-23(17-20)15-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,20H,6,10,15-17H2,1H3
• InChIKey: ARYIHUKPMACABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(methylsulfanyl)benzoyl]-1-(3-phenylprop-2-yn-1-yl)piperidine
• IUPAC传统名: 3-[4-(methylsulfanyl)benzoyl]-1-(3-phenylprop-2-yn-1-yl)piperidine
• 别名: [4-(methylthio)phenyl][1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.48785
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3039286
• LogD (pH = 7.4): 4.7898955
• Log P: 4.999961
• 摩尔折射率: 105.0365 cm^3
• 极化性: 41.169678 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.09
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5