{3-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl}methanol

• ChemBase编号: 605673
• 分子式: C17H31N3OS
• 平均质量: 325.51254
• 单一同位素质量: 325.21878363
• SMILES: c1(cc(sc1)CN1CC(CN(C)C)(CO)CCC1)CN(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1scc(c1)CN(C)C)CN(C)C
• InChI: InChI=1S/C17H31N3OS/c1-18(2)9-15-8-16(22-11-15)10-20-7-5-6-17(13-20,14-21)12-19(3)4/h8,11,21H,5-7,9-10,12-14H2,1-4H3
• InChIKey: ARQCUGLYHMSRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl}methanol
• 别名: [3-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.032371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6304607
• LogD (pH = 7.4): -1.3842235
• Log P: 1.5094647
• 摩尔折射率: 96.3212 cm^3
• 极化性: 37.38534 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.33
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7