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

• ChemBase编号: 580570
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)Cc2ccncc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C15H23N3O2/c1-17(2)11-15(20)6-3-9-18(12-15)14(19)10-13-4-7-16-8-5-13/h4-5,7-8,20H,3,6,9-12H2,1-2H3
• InChIKey: PXNFUKWPQLEJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.558756
• LogD (pH = 7.4): -1.8501354
• Log P: -0.24839304
• 摩尔折射率: 78.2365 cm^3
• 极化性: 30.46865 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -0.78
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4