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

• ChemBase编号: 844493
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1n(ccc1C)CCN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)CCn1ccc(n1)C
• InChI: InChI=1S/C18H25N3O2/c1-15-7-12-21(19-15)14-13-20-10-8-18(9-11-20)23-17-5-3-16(22-2)4-6-17/h3-7,12,18H,8-11,13-14H2,1-2H3
• InChIKey: KIMIAMKUTODGNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0456605
• 摩尔折射率: 102.0194 cm^3
• 极化性: 35.29266 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6306918
• LogD (pH = 7.4): 1.1432713

Provided by Chembridge

• Log P: 2.48
• LOG S: -2.89
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0