1-[2-(3-methoxyphenyl)ethyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 631810
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnn1)C)C1CCN(CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H24N4O/c1-20-13-18-19-17(20)15-7-10-21(11-8-15)9-6-14-4-3-5-16(12-14)22-2/h3-5,12-13,15H,6-11H2,1-2H3
• InChIKey: PXSLKXDPUZADHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)ethyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[2-(3-methoxyphenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[2-(3-methoxyphenyl)ethyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.496494
• LogD (pH = 7.4): 0.183635
• Log P: 1.5831538
• 摩尔折射率: 90.1235 cm^3
• 极化性: 33.667694 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4