4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 469365
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cn(nc2)C(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1)C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-18(2)28-17-19(15-25-28)16-26-12-8-20(9-13-26)31-23-14-21(30-3)6-7-22(23)24(29)27-10-4-5-11-27/h6-7,14-15,17-18,20H,4-5,8-13,16H2,1-3H3
• InChIKey: VRLUJGYTBHQUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.261361
• LogD (pH = 7.4): 1.923261
• Log P: 2.3142154
• 摩尔折射率: 133.5317 cm^3
• 极化性: 46.685482 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.29
• LOG S: -4.04
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5