ethyl 4-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}piperidine-1-carboxylate

• ChemBase编号: 854589
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCCn1ncc(c1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C15H26N4O2/c1-3-21-15(20)18-9-5-14(6-10-18)16-7-4-8-19-12-13(2)11-17-19/h11-12,14,16H,3-10H2,1-2H3
• InChIKey: BRCIPPCKCYBOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(4-methylpyrazol-1-yl)propyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]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): -2.3941271
• LogD (pH = 7.4): -2.004131
• Log P: 0.83988315
• 摩尔折射率: 93.6869 cm^3
• 极化性: 31.786877 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7