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

• ChemBase编号: 845918
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(cn(nc1)CC)CN1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C19H27N3O/c1-3-22-14-18(11-20-22)13-21-9-5-7-17(12-21)15-23-19-8-4-6-16(2)10-19/h4,6,8,10-11,14,17H,3,5,7,9,12-13,15H2,1-2H3
• InChIKey: RXVPQOSPRULWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7308832
• LogD (pH = 7.4): 2.50503
• Log P: 3.3671007
• 摩尔折射率: 105.9973 cm^3
• 极化性: 36.470985 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: 3.22
• LOG S: -3.23
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6