2-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 469376
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-4-16-13-19(9-10-20(16)14(2)3)18(22)15-5-7-17(8-6-15)23-12-11-21/h5-8,14,16,21H,4,9-13H2,1-3H3
• InChIKey: PQYUNHMSIHYKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-{[4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl]sulfanyl}ethanol
• 别名: 2-({4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}thio)ethanol

理论计算性质

JChem

• Acid pKa: 15.482789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0688359
• LogD (pH = 7.4): 1.8296894
• Log P: 2.5092678
• 摩尔折射率: 98.3445 cm^3
• 极化性: 37.87714 Å^3
• 极化表面积: 43.78 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: 2.3
• LOG S: -3.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6