1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 396158
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1c[nH]nc1c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(31-15-7-2-8-16-31)24-11-5-6-12-25(24)33-23-13-17-30(18-14-23)20-22-19-28-29-26(22)21-9-3-1-4-10-21/h1,3-6,9-12,19,23H,2,7-8,13-18,20H2,(H,28,29)
• InChIKey: TWXQCRILIGKTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.475457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2876027
• LogD (pH = 7.4): 3.0556371
• Log P: 4.052472
• 摩尔折射率: 132.0503 cm^3
• 极化性: 51.536037 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6