1-[3-(5-methylfuran-2-yl)butyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 858169
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(c(nnc1)CC1CCN(CCC(c2oc(cc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)Cc1nncn1c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-18(22-9-8-19(2)28-22)10-13-26-14-11-20(12-15-26)16-23-25-24-17-27(23)21-6-4-3-5-7-21/h3-9,17-18,20H,10-16H2,1-2H3
• InChIKey: MCDYYLPBKCVTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22241148
• LogD (pH = 7.4): 1.7280253
• Log P: 3.500827
• 摩尔折射率: 125.0995 cm^3
• 极化性: 43.830788 Å^3
• 极化表面积: 47.09 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: 4.15
• LOG S: -4.5
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7