ethyl 1-({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate

• ChemBase编号: 464337
• 分子式: C29H37N5O4
• 平均质量: 519.63518
• 单一同位素质量: 519.28455469
• SMILES: c12n(nc(c1)C(=O)N1CCC(Oc3cc(CN4C(C(=O)OCC)CCCC4)ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C29H37N5O4/c1-4-37-29(36)26-10-5-6-13-33(26)19-22-8-7-9-24(17-22)38-23-11-14-32(15-12-23)28(35)25-18-27-30-20(2)16-21(3)34(27)31-25/h7-9,16-18,23,26H,4-6,10-15,19H2,1-3H3
• InChIKey: CYBHSVJEXMXEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-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): 2.1562088
• LogD (pH = 7.4): 3.237979
• Log P: 3.3043625
• 摩尔折射率: 156.0311 cm^3
• 极化性: 55.65338 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.73
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6