1-{[4-(difluoromethoxy)phenyl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 375991
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: n1(nccc1)CCC1CCN(Cc2ccc(OC(F)F)cc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC(CC1)CCn1cccn1)F
• InChI: InChI=1S/C18H23F2N3O/c19-18(20)24-17-4-2-16(3-5-17)14-22-11-6-15(7-12-22)8-13-23-10-1-9-21-23/h1-5,9-10,15,18H,6-8,11-14H2
• InChIKey: CALHCESNQKAVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[4-(difluoromethoxy)benzyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.99

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65249556
• LogD (pH = 7.4): 2.3230433
• Log P: 3.7486877
• 摩尔折射率: 100.9932 cm^3
• 极化性: 34.110497 Å^3
• 极化表面积: 30.29 Å^2