4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidine

• ChemBase编号: 586611
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-11-16-12-15(5-6-18(16)27-14)20(26)24-9-7-17(8-10-24)25-13-19(22-23-25)21(2,3)4/h5-6,12-14,17H,7-11H2,1-4H3
• InChIKey: IBVNSLMHBUTHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3578002
• LogD (pH = 7.4): 3.3578038
• Log P: 3.3578038
• 摩尔折射率: 116.1967 cm^3
• 极化性: 39.850483 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3