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

• ChemBase编号: 497287
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: C1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H25F2N3O/c22-18-7-6-16(13-19(18)23)4-5-17-3-1-11-25(14-17)20(27)21(8-9-21)15-26-12-2-10-24-26/h2,6-7,10,12-13,17H,1,3-5,8-9,11,14-15H2
• InChIKey: CUBZPPBKYVVBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)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): 3.9153364
• LogD (pH = 7.4): 3.9154685
• Log P: 3.9154704
• 摩尔折射率: 110.9777 cm^3
• 极化性: 37.858078 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: 3.48
• LOG S: -4.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6