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

• ChemBase编号: 612126
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c22-19-7-2-1-6-18(19)9-8-17-5-3-13-24(15-17)20(26)21(10-11-21)16-25-14-4-12-23-25/h1-2,4,6-7,12,14,17H,3,5,8-11,13,15-16H2
• InChIKey: KCFZRDJBKOTKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-[2-(2-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: 38.161392 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