N-methyl-N-[(5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 409429
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CCC(c2n(cnn2)C)CC1)C)C
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N5O3S/c1-19-12-17-18-16(19)13-6-8-21(9-7-13)11-15-5-4-14(24-15)10-20(2)25(3,22)23/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: IPPUYYBCWOHHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.509758
• LogD (pH = 7.4): -1.7355918
• Log P: -0.90425843
• 摩尔折射率: 97.5886 cm^3
• 极化性: 37.14985 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.15
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5