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

• ChemBase编号: 771461
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(c(nn(c1)CC)C)CN1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O/c1-3-23-13-17(15(2)21-23)12-22-10-4-5-16(11-22)14-24-19-8-6-18(20)7-9-19/h6-9,13,16H,3-5,10-12,14H2,1-2H3
• InChIKey: JEMIEDLDDSJQPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.369662
• LogD (pH = 7.4): 2.1384387
• Log P: 3.1277514
• 摩尔折射率: 105.764 cm^3
• 极化性: 36.107517 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: 3.35
• LOG S: -3.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6