[(1-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 367381
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CNC)CC2)c(cc(o1)C)C
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-8-13(2)24-16(12)17(23)21-6-4-14(5-7-21)10-22-11-15(9-18-3)19-20-22/h8,11,14,18H,4-7,9-10H2,1-3H3
• InChIKey: WPTNPRPNOOCIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(3,5-dimethyl-2-furoyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4684248
• LogD (pH = 7.4): 0.26581243
• Log P: 1.0017557
• 摩尔折射率: 103.8368 cm^3
• 极化性: 34.566345 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.11
• LOG S: -3.02
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5