1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 612355
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Cc1onc(c1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C14H23N3O3/c1-11-7-12(20-15-11)8-13(18)17-6-4-5-14(19,10-17)9-16(2)3/h7,19H,4-6,8-10H2,1-3H3
• InChIKey: CLZVQWIIDUFTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(3-methyl-5-isoxazolyl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8118482
• LogD (pH = 7.4): -2.214862
• Log P: -0.6148039
• 摩尔折射率: 76.3044 cm^3
• 极化性: 29.151508 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.95
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4