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

• ChemBase编号: 544198
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(COc2cc(CN3CCC(C(=O)OCC)CC3)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C28H35N5O4/c1-2-36-28(35)23-9-14-31(15-10-23)18-21-6-3-8-24(16-21)37-20-22-7-4-12-32(19-22)27(34)25-17-26-29-11-5-13-33(26)30-25/h3,5-6,8,11,13,16-17,22-23H,2,4,7,9-10,12,14-15,18-20H2,1H3
• InChIKey: XEBIQZHBOITLRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6480206
• LogD (pH = 7.4): 2.396266
• Log P: 3.0083935
• 摩尔折射率: 151.4191 cm^3
• 极化性: 53.969223 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.4
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7