3-(4-fluorophenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 474018
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24FN3O2/c21-17-4-6-18(7-5-17)26-14-16-3-1-11-23(13-16)19(25)20(8-9-20)15-24-12-2-10-22-24/h2,4-7,10,12,16H,1,3,8-9,11,13-15H2
• InChIKey: JZIALVMDVPAJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.688723
• LogD (pH = 7.4): 2.6888552
• Log P: 2.6888568
• 摩尔折射率: 107.5541 cm^3
• 极化性: 37.094692 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6