ethyl 4-[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 590427
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC1CCN(C(=O)OCC)CC1)(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-4-29-22(28)26-12-10-17(11-13-26)25-20-14-23(2,3)15-21-19(20)16-24-27(21)18-8-6-5-7-9-18/h5-9,16-17,20,25H,4,10-15H2,1-3H3
• InChIKey: NOTFXMDXNMXPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.013341678
• LogD (pH = 7.4): 1.1037303
• Log P: 3.1871655
• 摩尔折射率: 114.9992 cm^3
• 极化性: 45.076363 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3