N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-yl)phenyl]-N-methylpiperidin-4-amine

• ChemBase编号: 658875
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(cnn1)CC)CN(C1CCN(c2cc(c3occc3)ccc2)CC1)C
• Canonical SMILES: CCn1cnnc1CN(C1CCN(CC1)c1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C21H27N5O/c1-3-25-16-22-23-21(25)15-24(2)18-9-11-26(12-10-18)19-7-4-6-17(14-19)20-8-5-13-27-20/h4-8,13-14,16,18H,3,9-12,15H2,1-2H3
• InChIKey: WUPANAJLUFWFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-yl)phenyl]-N-methylpiperidin-4-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-yl)phenyl]-N-methylpiperidin-4-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(2-furyl)phenyl]-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38764572
• LogD (pH = 7.4): 1.8941871
• Log P: 2.1147697
• 摩尔折射率: 110.2207 cm^3
• 极化性: 42.11444 Å^3
• 极化表面积: 50.33 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: 2.58
• LOG S: -3.06
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6