[(3S,5R)-5-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 750426
• 分子式: C17H31N3OS
• 平均质量: 325.51254
• 单一同位素质量: 325.21878363
• SMILES: N1(Cc2scc(c2)CN(C)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H31N3OS/c1-18(2)7-14-5-15(12-21)10-20(9-14)11-17-6-16(13-22-17)8-19(3)4/h6,13-15,21H,5,7-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: GOTQMJAUQFMPNN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.439242
• LogD (pH = 7.4): -2.3798583
• Log P: 1.2677352
• 摩尔折射率: 96.5051 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: 0.54
• LOG S: -1.64
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7