ethyl 4-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 455017
• 分子式: C25H36N6O3
• 平均质量: 468.59174
• 单一同位素质量: 468.28488904
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCCn2nccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C25H36N6O3/c1-2-34-25(33)30-19-17-29(18-20-30)24(32)21-5-7-23(8-6-21)28-15-9-22(10-16-28)26-11-3-13-31-14-4-12-27-31/h4-8,12,14,22,26H,2-3,9-11,13,15-20H2,1H3
• InChIKey: PPJOZARAJSJZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[3-(pyrazol-1-yl)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]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): -1.8707802
• LogD (pH = 7.4): -1.4508246
• Log P: 1.362694
• 摩尔折射率: 144.0661 cm^3
• 极化性: 50.23071 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.02
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7