2-phenyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 349448
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(o1)Cn1cccn1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-20(15-17-5-2-1-3-6-17)18-9-13-24(14-10-18)22(27)21-8-7-19(28-21)16-25-12-4-11-23-25/h1-8,11-12,18,20,26H,9-10,13-16H2
• InChIKey: ATLVWRKPKZROOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2552629
• LogD (pH = 7.4): 2.2553794
• Log P: 2.2553809
• 摩尔折射率: 118.2943 cm^3
• 极化性: 40.50157 Å^3
• 极化表面积: 71.5 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: 1.69
• LOG S: -3.41
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6