2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 386501
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C(=O)(c1ncccc1O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C14H21N3O3/c1-16(2)9-14(20)6-4-8-17(10-14)13(19)12-11(18)5-3-7-15-12/h3,5,7,18,20H,4,6,8-10H2,1-2H3
• InChIKey: KTWJWGAAAFFCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.50657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2067516
• LogD (pH = 7.4): -0.631535
• Log P: -0.41788146
• 摩尔折射率: 75.794 cm^3
• 极化性: 29.055094 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.32
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3