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

• ChemBase编号: 839929
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCc2nccnc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1nccnc1
• InChI: InChI=1S/C25H34N6O3/c1-2-34-25(33)31-17-15-30(16-18-31)24(32)20-3-5-23(6-4-20)29-13-8-21(9-14-29)27-10-7-22-19-26-11-12-28-22/h3-6,11-12,19,21,27H,2,7-10,13-18H2,1H3
• InChIKey: JDXLRNASAPQPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.516513
• LogD (pH = 7.4): -1.5759336
• Log P: 0.68076617
• 摩尔折射率: 130.6843 cm^3
• 极化性: 49.79191 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.43
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6