(5-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 774670
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H26N4O3/c1-13-4-5-16-14(2)20(28-17(16)10-13)21(27)25-8-6-15(7-9-25)11-18-22-23-19(12-26)24(18)3/h4-5,10,15,26H,6-9,11-12H2,1-3H3
• InChIKey: SDTRFGRSXLIUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: [5-({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4088423
• LogD (pH = 7.4): 1.4091411
• Log P: 1.409145
• 摩尔折射率: 108.7534 cm^3
• 极化性: 41.06941 Å^3
• 极化表面积: 84.39 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: 0.65
• LOG S: -2.55
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4