1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 718259
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H26N4OS/c1-20-7-6-19-18(20)14-22-10-8-21(9-11-22)13-15-4-5-17(24-15)16-3-2-12-23-16/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: MDPDDBHXFQJXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30015984
• LogD (pH = 7.4): 1.7108622
• Log P: 2.0512698
• 摩尔折射率: 97.8942 cm^3
• 极化性: 37.84792 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5