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

• ChemBase编号: 831289
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(ncc1)C)C(NC1CCN(C(=O)OCC)CC1)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1ccnn1C)CC
• InChI: InChI=1S/C15H26N4O2/c1-4-13(14-6-9-16-18(14)3)17-12-7-10-19(11-8-12)15(20)21-5-2/h6,9,12-13,17H,4-5,7-8,10-11H2,1-3H3
• InChIKey: GAKPQYPJQTWSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(2-methylpyrazol-3-yl)propyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(1-methyl-1H-pyrazol-5-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): -2.020647
• LogD (pH = 7.4): -0.6020728
• Log P: 1.0483528
• 摩尔折射率: 93.1242 cm^3
• 极化性: 31.859507 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: 1.3
• LOG S: -1.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6