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

• ChemBase编号: 359154
• 分子式: C26H38N6O3
• 平均质量: 482.61832
• 单一同位素质量: 482.30053911
• SMILES: c1(c(nn(c1)C)C)C(NC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C26H38N6O3/c1-5-35-26(34)32-16-14-31(15-17-32)25(33)21-6-8-23(9-7-21)30-12-10-22(11-13-30)27-19(2)24-18-29(4)28-20(24)3/h6-9,18-19,22,27H,5,10-17H2,1-4H3
• InChIKey: NUFGZPWQEUULJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[1-(1,3-dimethylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[1-(1,3-dimethyl-1H-pyrazol-4-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): -1.3593448
• LogD (pH = 7.4): -0.09622202
• Log P: 1.7734317
• 摩尔折射率: 148.7346 cm^3
• 极化性: 51.985428 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.54
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5