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

• ChemBase编号: 766997
• 分子式: C24H34N6O3
• 平均质量: 454.56516
• 单一同位素质量: 454.26923898
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCn2nccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C24H34N6O3/c1-2-33-24(32)29-18-16-28(17-19-29)23(31)20-4-6-22(7-5-20)27-13-8-21(9-14-27)25-11-15-30-12-3-10-26-30/h3-7,10,12,21,25H,2,8-9,11,13-19H2,1H3
• InChIKey: ZHXGJDZXBQKLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9059389
• LogD (pH = 7.4): -1.0689126
• Log P: 1.3027343
• 摩尔折射率: 139.2007 cm^3
• 极化性: 48.393185 Å^3
• 极化表面积: 82.94 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: 2.31
• LOG S: -5.6
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6