ethyl 4-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 640917
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3cc(c(cc3)C)F)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C27H35FN4O3/c1-3-35-27(34)32-16-14-31(15-17-32)26(33)22-6-8-24(9-7-22)30-12-10-23(11-13-30)29-19-21-5-4-20(2)25(28)18-21/h4-9,18,23,29H,3,10-17,19H2,1-2H3
• InChIKey: HFFMECHHJOPCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(3-fluoro-4-methylbenzyl)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): 0.2754277
• LogD (pH = 7.4): 1.3437253
• Log P: 3.4537497
• 摩尔折射率: 136.0785 cm^3
• 极化性: 51.23575 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: 4.54
• LOG S: -7.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5