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

• ChemBase编号: 643852
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(C(=O)NCc4c(F)cccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C27H35FN4O3/c1-2-35-27(34)32-17-13-23(14-18-32)30-22-11-15-31(16-12-22)24-9-7-20(8-10-24)26(33)29-19-21-5-3-4-6-25(21)28/h3-10,22-23,30H,2,11-19H2,1H3,(H,29,33)
• InChIKey: GXSBVKBPQTZBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-{[(2-fluorobenzyl)amino]carbonyl}phenyl)-4-piperidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.570497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33740017
• LogD (pH = 7.4): 0.0713008
• Log P: 2.896339
• 摩尔折射率: 135.5416 cm^3
• 极化性: 51.309998 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -7.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6