ethyl 4-[4-(4-{[(3,5-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 370330
• 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(NCc3cc(cc(c3)F)F)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C26H32F2N4O3/c1-2-35-26(34)32-13-11-31(12-14-32)25(33)20-3-5-24(6-4-20)30-9-7-23(8-10-30)29-18-19-15-21(27)17-22(28)16-19/h3-6,15-17,23,29H,2,7-14,18H2,1H3
• InChIKey: YTPQMDPEOYQIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(3,5-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(3,5-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(3,5-difluorobenzyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034798563
• LogD (pH = 7.4): 1.2726499
• Log P: 3.0830302
• 摩尔折射率: 131.2537 cm^3
• 极化性: 49.181274 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -7.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5