ethyl 4-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 399210
• 分子式: C26H32F2N4O3
• 平均质量: 486.5540864
• 单一同位素质量: 486.24424734
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3c(c(F)ccc3)F)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C26H32F2N4O3/c1-2-35-26(34)32-16-14-31(15-17-32)25(33)19-6-8-22(9-7-19)30-12-10-21(11-13-30)29-18-20-4-3-5-23(27)24(20)28/h3-9,21,29H,2,10-18H2,1H3
• InChIKey: HGMDOAQQVWDUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Log P: 3.0830302
• 摩尔折射率: 131.2537 cm^3
• 极化性: 49.17904 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.123967566
• LogD (pH = 7.4): 1.693619

Provided by Chembridge

• Log P: 4.11
• LOG S: -7.66
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1