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

• ChemBase编号: 394893
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1n(ccc1C)CCN1CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)CCn1ccc(n1)C
• InChI: InChI=1S/C18H25N3O/c1-15-3-5-17(6-4-15)22-18-8-10-20(11-9-18)13-14-21-12-7-16(2)19-21/h3-7,12,18H,8-11,13-14H2,1-2H3
• InChIKey: SDYPIOZIBBRLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.023322446
• LogD (pH = 7.4): 1.796694
• Log P: 2.7167532
• 摩尔折射率: 100.5974 cm^3
• 极化性: 34.548126 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5