1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 426469
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N2S/c1-14-8-9-16(20-14)12-19-11-10-18(2)17(13-19)15-6-4-3-5-7-15/h3-9,17H,10-13H2,1-2H3
• InChIKey: FULCCOPNHSVULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine
• 别名: 1-methyl-4-[(5-methyl-2-thienyl)methyl]-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.97442704
• LogD (pH = 7.4): 2.6248465
• Log P: 4.1047444
• 摩尔折射率: 86.8798 cm^3
• 极化性: 33.728718 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 2.66
• LOG S: -2.55
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3