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

• ChemBase编号: 570107
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-10-19(20(28-15)17-7-3-2-4-8-17)21(27)25-9-5-6-16(12-25)13-26-14-18(11-22)23-24-26/h2-4,7-8,10,14,16H,5-6,9,11-13,22H2,1H3
• InChIKey: VTASBZPCPXZQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{[1-(5-methyl-2-phenyl-3-furoyl)piperidin-3-yl]methyl}-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): -0.82098085
• LogD (pH = 7.4): 0.8441087
• Log P: 1.744536
• 摩尔折射率: 119.0584 cm^3
• 极化性: 41.957443 Å^3
• 极化表面积: 90.18 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: 1.78
• LOG S: -3.49
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5