(1-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 747111
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2ccc(c3oc(cc3)C)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-2-7-19(27-14)15-3-5-16(6-4-15)20(26)24-10-8-18(9-11-24)25-13-17(12-21)22-23-25/h2-7,13,18H,8-12,21H2,1H3
• InChIKey: DZHZKSCBEFZPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3215423
• LogD (pH = 7.4): 0.3440551
• Log P: 1.2423786
• 摩尔折射率: 114.3392 cm^3
• 极化性: 40.106342 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4