1-{[4-(2,6-dimethylphenyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 514525
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: c1(cc(sc1)CN1CCNCC1)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1c1csc(c1)CN1CCNCC1)C
• InChI: InChI=1S/C17H22N2S/c1-13-4-3-5-14(2)17(13)15-10-16(20-12-15)11-19-8-6-18-7-9-19/h3-5,10,12,18H,6-9,11H2,1-2H3
• InChIKey: JVJWTKMHUTYQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,6-dimethylphenyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-{[4-(2,6-dimethylphenyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-{[4-(2,6-dimethylphenyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71341205
• LogD (pH = 7.4): 2.0634384
• Log P: 3.9656637
• 摩尔折射率: 87.4646 cm^3
• 极化性: 35.057144 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.45
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3