[4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methylpiperazin-2-yl]methanol

• ChemBase编号: 410907
• 分子式: C14H25N3OS
• 平均质量: 283.4328
• 单一同位素质量: 283.17183344
• SMILES: c1(cc(sc1)CN1CC(N(CC1)C)CO)CN(C)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H25N3OS/c1-15(2)7-12-6-14(19-11-12)9-17-5-4-16(3)13(8-17)10-18/h6,11,13,18H,4-5,7-10H2,1-3H3
• InChIKey: XYZCEBCKQHJCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methylpiperazin-2-yl]methanol
• IUPAC传统名: [4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methylpiperazin-2-yl]methanol
• 别名: [4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0690527
• LogD (pH = 7.4): -0.5721261
• Log P: 0.9857054
• 摩尔折射率: 82.0459 cm^3
• 极化性: 31.857899 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 0.35
• LOG S: -0.56
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5