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

• ChemBase编号: 863914
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(c(nn(c1)CC)C)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCCC1c1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN3/c1-3-22-13-16(14(2)20-22)12-21-10-5-4-9-18(21)15-7-6-8-17(19)11-15/h6-8,11,13,18H,3-5,9-10,12H2,1-2H3
• InChIKey: UBPMSHHPPCSOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2498153
• LogD (pH = 7.4): 2.9977489
• Log P: 3.607989
• 摩尔折射率: 99.4854 cm^3
• 极化性: 33.582115 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.11
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4