1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 857150
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H26FN3O/c1-23-20(16-8-9-16)17(11-22-23)13-24-10-4-5-15(12-24)14-25-19-7-3-2-6-18(19)21/h2-3,6-7,11,15-16H,4-5,8-10,12-14H2,1H3
• InChIKey: KOAGHIMUMBPDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47366944
• LogD (pH = 7.4): 2.2390082
• Log P: 3.262904
• 摩尔折射率: 108.767 cm^3
• 极化性: 37.22262 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.51
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6