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

• ChemBase编号: 396477
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: c1(n(ncc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H35N5O3/c1-4-29-21(28)25-13-6-17(7-14-25)24-11-8-18(9-12-24)26-19(5-10-22-26)23-20(27)15-16(2)3/h5,10,16-18H,4,6-9,11-15H2,1-3H3,(H,23,27)
• InChIKey: HHWRYPAVLOKDTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8101332
• LogD (pH = 7.4): -0.24249057
• Log P: 1.4168365
• 摩尔折射率: 124.3998 cm^3
• 极化性: 43.396294 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4