ethyl 4-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 732029
• 分子式: C15H25ClN4O2
• 平均质量: 328.8376
• 单一同位素质量: 328.16660374
• SMILES: n1(nc(c(c1C)Cl)C)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H25ClN4O2/c1-4-22-15(21)19-8-5-13(6-9-19)17-7-10-20-12(3)14(16)11(2)18-20/h13,17H,4-10H2,1-3H3
• InChIKey: LOYNWNPFZRUGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]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): -2.0078433
• LogD (pH = 7.4): -1.1799011
• Log P: 1.2014781
• 摩尔折射率: 98.3263 cm^3
• 极化性: 33.641384 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6