ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate

• ChemBase编号: 710970
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C27H33N5O4/c1-2-35-27(34)24-9-3-4-13-31(24)19-20-7-5-8-22(17-20)36-21-10-15-30(16-11-21)26(33)23-18-29-32-14-6-12-28-25(23)32/h5-8,12,14,17-18,21,24H,2-4,9-11,13,15-16,19H2,1H3
• InChIKey: JMIDXQGDUPLTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4394277
• LogD (pH = 7.4): 2.5211973
• Log P: 2.5875807
• 摩尔折射率: 146.6619 cm^3
• 极化性: 52.131245 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.43
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6