ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 553255
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC3CCN(C(=O)OCC)CC3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C26H33FN4O3/c1-2-34-26(33)31-17-13-21(14-18-31)28-20-11-15-30(16-12-20)22-9-7-19(8-10-22)29-25(32)23-5-3-4-6-24(23)27/h3-10,20-21,28H,2,11-18H2,1H3,(H,29,32)
• InChIKey: HOYPQKYSOPTSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(1-{4-[(2-fluorobenzoyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.164907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04913404
• LogD (pH = 7.4): 0.36435187
• Log P: 3.189434
• 摩尔折射率: 132.4874 cm^3
• 极化性: 49.65523 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.79
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5