ethyl 4-[4-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 356378
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN4O3/c1-2-34-26(33)31-17-15-30(16-18-31)25(32)21-5-9-24(10-6-21)29-13-11-23(12-14-29)28-19-20-3-7-22(27)8-4-20/h3-10,23,28H,2,11-19H2,1H3
• InChIKey: HGNIGADJXCANDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(4-fluorobenzyl)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): -0.23993307
• LogD (pH = 7.4): 0.8171396
• Log P: 2.9403284
• 摩尔折射率: 131.0373 cm^3
• 极化性: 49.472813 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: 4.04
• LOG S: -6.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5