1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 864727
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24N4O2/c1-15-4-2-5-17(12-15)24-16-7-10-21(11-8-16)18(23)6-3-9-22-14-19-13-20-22/h2,4-5,12-14,16H,3,6-11H2,1H3
• InChIKey: SNSUXPZXLCWGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-(3-methylphenoxy)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5240403
• LogD (pH = 7.4): 1.5242825
• Log P: 1.5242856
• 摩尔折射率: 104.3155 cm^3
• 极化性: 35.34952 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6