1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 378956
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C2CCN(Cc3cnc(N(C)C)cc3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H30N4O/c1-20(2)18-4-3-15(13-19-18)14-21-9-5-16(6-10-21)22-11-7-17(23)8-12-22/h3-4,13,16-17,23H,5-12,14H2,1-2H3
• InChIKey: CIBQMXCLNDBNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[6-(dimethylamino)-3-pyridinyl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7785099
• LogD (pH = 7.4): -1.6491499
• Log P: 0.74433726
• 摩尔折射率: 96.3613 cm^3
• 极化性: 36.723663 Å^3
• 极化表面积: 42.84 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: 0.7
• LOG S: -1.11
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4