N-ethyl-2-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 570802
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(CC(=O)NCC)CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C16H25N3OS/c1-3-17-16(20)13-19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)21-2/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,17,20)
• InChIKey: VCKIJDIETLTXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-{4-[3-(methylthio)benzyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.677574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12822485
• LogD (pH = 7.4): 1.4005792
• Log P: 1.641504
• 摩尔折射率: 90.9618 cm^3
• 极化性: 35.321854 Å^3
• 极化表面积: 35.58 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: 1.66
• LOG S: -2.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6