4-(2-methoxyphenoxy)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 644548
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C20H29N3O2/c1-4-11-23-16(2)17(14-21-23)15-22-12-9-18(10-13-22)25-20-8-6-5-7-19(20)24-3/h5-8,14,18H,4,9-13,15H2,1-3H3
• InChIKey: SVDXPAFJUJBDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(2-methoxyphenoxy)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5521177
• LogD (pH = 7.4): 2.3010206
• Log P: 2.9159343
• 摩尔折射率: 112.3738 cm^3
• 极化性: 38.977528 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.46
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7