1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 491082
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(nc(cc1)c1ccccc1)N(C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-26(2)23-21(8-9-22(25-23)18-6-4-3-5-7-18)24(30)28-14-10-19(11-15-28)27-16-12-20(29)13-17-27/h3-9,19-20,29H,10-17H2,1-2H3
• InChIKey: PBOUZKCMFGICOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-{[2-(dimethylamino)-6-phenyl-3-pyridinyl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1360404
• LogD (pH = 7.4): 0.49183998
• Log P: 2.1340086
• 摩尔折射率: 121.4546 cm^3
• 极化性: 47.152775 Å^3
• 极化表面积: 59.91 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: 1.79
• LOG S: -4.35
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3