3-[2-(4-fluorophenyl)ethyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 588702
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H26FN3O/c22-19-8-6-17(7-9-19)4-5-18-3-1-13-24(15-18)20(26)21(10-11-21)16-25-14-2-12-23-25/h2,6-9,12,14,18H,1,3-5,10-11,13,15-16H2
• InChIKey: QECOMVQGNSPHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7726345
• LogD (pH = 7.4): 3.7727666
• Log P: 3.7727683
• 摩尔折射率: 110.7613 cm^3
• 极化性: 38.159653 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6