1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 545847
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: N1(C(=O)CSc2ccccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H21FN2OS/c20-15-8-10-16(11-9-15)21-17-5-4-12-22(13-17)19(23)14-24-18-6-2-1-3-7-18/h1-3,6-11,17,21H,4-5,12-14H2
• InChIKey: USYMCQKQSHYGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: N-(4-fluorophenyl)-1-[(phenylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2422788
• LogD (pH = 7.4): 3.2906344
• Log P: 3.2912874
• 摩尔折射率: 98.3751 cm^3
• 极化性: 37.129314 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.87
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5