1-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 529851
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(scc(c1)CN1CC(CN(C)C)(O)CCC1)C(=O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H24N2O2S/c1-12(18)14-7-13(9-20-14)8-17-6-4-5-15(19,11-17)10-16(2)3/h7,9,19H,4-6,8,10-11H2,1-3H3
• InChIKey: WJZXJJDAHMRPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.366205
• LogD (pH = 7.4): -0.2493151
• Log P: 1.1030473
• 摩尔折射率: 83.3056 cm^3
• 极化性: 32.24814 Å^3
• 极化表面积: 43.78 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: 0.48
• LOG S: -0.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5