ethyl 4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 717709
• 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(NC(Cc2[nH]nc(c2)C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-21-15(20)19-7-5-13(6-8-19)16-11(2)9-14-10-12(3)17-18-14/h10-11,13,16H,4-9H2,1-3H3,(H,17,18)
• InChIKey: RYGJIDSNDVHUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.189019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6309357
• LogD (pH = 7.4): -1.9774083
• Log P: 0.5934842
• 摩尔折射率: 82.8411 cm^3
• 极化性: 31.785067 Å^3
• 极化表面积: 70.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.08
• 极化表面积: 70.25 Å^2