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

• ChemBase编号: 527416
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3cn(nc3)c3ccccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cnn(c1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(30-15-7-2-8-16-30)25-11-5-6-12-26(25)33-24-13-17-29(18-14-24)20-22-19-28-31(21-22)23-9-3-1-4-10-23/h1,3-6,9-12,19,21,24H,2,7-8,13-18,20H2
• InChIKey: OTTOHNGBJICWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6022851
• LogD (pH = 7.4): 3.3126895
• Log P: 3.8010309
• 摩尔折射率: 131.9604 cm^3
• 极化性: 50.844643 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6