ethyl 4-{4-[5-(oxolane-3-amido)-1H-pyrazol-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 530497
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: c1(n(ncc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)C1CCOC1
• InChI: InChI=1S/C21H33N5O4/c1-2-30-21(28)25-12-4-17(5-13-25)24-10-6-18(7-11-24)26-19(3-9-22-26)23-20(27)16-8-14-29-15-16/h3,9,16-18H,2,4-8,10-15H2,1H3,(H,23,27)
• InChIKey: RQHFHXQRCOALQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[5-(oxolane-3-amido)-1H-pyrazol-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[5-(oxolane-3-amido)pyrazol-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{5-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrazol-1-yl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 13.384306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1098447
• LogD (pH = 7.4): -1.5421317
• Log P: 0.117057525
• 摩尔折射率: 124.619 cm^3
• 极化性: 43.396763 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.96
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4