methyl 4-[({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)methyl]benzoate

• ChemBase编号: 604848
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C26H28N4O3/c1-33-26(32)21-7-5-19(6-8-21)18-28-22-11-15-30(16-12-22)24-4-2-3-23(17-24)29-25(31)20-9-13-27-14-10-20/h2-10,13-14,17,22,28H,11-12,15-16,18H2,1H3,(H,29,31)
• InChIKey: DFLOJFUDQNJPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[3-(isonicotinoylamino)phenyl]-4-piperidinyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.9178505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15686548
• LogD (pH = 7.4): 1.2832662
• Log P: 3.3272104
• 摩尔折射率: 130.6575 cm^3
• 极化性: 49.03549 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.69
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7