N,N-diethyl-1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 373854
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(C1CN(Cc2cc(c3nc(OC)ccc3)ccc2O)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1cc(ccc1O)c1cccc(n1)OC)CC
• InChI: InChI=1S/C23H31N3O3/c1-4-26(5-2)23(28)18-8-7-13-25(15-18)16-19-14-17(11-12-21(19)27)20-9-6-10-22(24-20)29-3/h6,9-12,14,18,27H,4-5,7-8,13,15-16H2,1-3H3
• InChIKey: LGJXCKUDSLURJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.606045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2968101
• LogD (pH = 7.4): 1.7418872
• Log P: 2.1173258
• 摩尔折射率: 115.3063 cm^3
• 极化性: 45.772675 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.4
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4