ethyl 4-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 377069
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(c2c(c1CNC1CCN(C(=O)OCC)CC1)cc(cc2)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H26N4O2/c1-4-24-18(23)22-9-7-14(8-10-22)19-12-16-15-11-13(2)5-6-17(15)21(3)20-16/h5-6,11,14,19H,4,7-10,12H2,1-3H3
• InChIKey: JQACWFLRDIFBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1,5-dimethylindazol-3-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.176627
• LogD (pH = 7.4): 0.37078252
• Log P: 1.8030254
• 摩尔折射率: 105.1506 cm^3
• 极化性: 37.43382 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5