4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 490347
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-18(2)14-19-15-20(27-26-19)17-28-12-8-21(9-13-28)32-24-16-22(31-3)6-7-23(24)25(30)29-10-4-5-11-29/h6-7,15-16,18,21H,4-5,8-14,17H2,1-3H3,(H,26,27)
• InChIKey: UFHZRAOTKFPFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.354651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5639247
• LogD (pH = 7.4): 2.8392065
• Log P: 2.9522998
• 摩尔折射率: 127.4494 cm^3
• 极化性: 48.527905 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.88
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6