5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridine-2,4-diol

• ChemBase编号: 830640
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(cc(nc1)O)O
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cnc(cc1O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)13-14-6-8-15(9-7-14)17-5-3-4-10-23(17)20(26)16-12-21-19(25)11-18(16)24/h6-9,11-12,17H,3-5,10,13H2,1-2H3,(H2,21,24,25)
• InChIKey: REQHATYZVGNVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridine-2,4-diol
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridine-2,4-diol
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.554002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15132092
• LogD (pH = 7.4): 1.7960224
• Log P: 2.6723762
• 摩尔折射率: 102.0157 cm^3
• 极化性: 38.593967 Å^3
• 极化表面积: 76.9 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: 2
• Log P: -0.67
• LOG S: -2.53
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4