2-(4-hydroxypiperidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 410542
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C(=O)(N(Cc1cscc1)CCC)CN1CCC(CC1)O
• Canonical SMILES: CCCN(C(=O)CN1CCC(CC1)O)Cc1cscc1
• InChI: InChI=1S/C15H24N2O2S/c1-2-6-17(10-13-5-9-20-12-13)15(19)11-16-7-3-14(18)4-8-16/h5,9,12,14,18H,2-4,6-8,10-11H2,1H3
• InChIKey: PUWSYGTVLQDHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-N-propyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6713819
• LogD (pH = 7.4): 0.8062243
• Log P: 1.0108674
• 摩尔折射率: 82.4036 cm^3
• 极化性: 31.866371 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6