ethyl 4-(4-{4-[(2-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 343219
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCC(c3ccccc3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C28H38N4O3/c1-3-35-28(34)32-19-17-31(18-20-32)27(33)24-9-11-26(12-10-24)30-15-13-25(14-16-30)29-21-22(2)23-7-5-4-6-8-23/h4-12,22,25,29H,3,13-21H2,1-2H3
• InChIKey: ZJAVKDCCBLIXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(2-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[(2-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(2-phenylpropyl)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): 0.22032945
• LogD (pH = 7.4): 0.705266
• Log P: 3.4512603
• 摩尔折射率: 140.0475 cm^3
• 极化性: 53.408203 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 4.36
• LOG S: -6.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6