3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 623341
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: c1(cn(nc1)C)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3/c1-22-11-16(10-21-22)13-23-8-2-3-15(12-23)5-4-14-6-7-17(19)18(20)9-14/h6-7,9-11,15H,2-5,8,12-13H2,1H3
• InChIKey: VMOPWNSVMMUJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7841893
• LogD (pH = 7.4): 2.462451
• Log P: 3.8661869
• 摩尔折射率: 99.8475 cm^3
• 极化性: 33.261845 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.53
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5