4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidine

• ChemBase编号: 755848
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1)C1CC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-14-10-18-11-17(4-5-20(18)27-14)21(26)24-8-6-15(7-9-24)12-25-13-19(22-23-25)16-2-3-16/h4-5,11,13-16H,2-3,6-10,12H2,1H3
• InChIKey: CACGOAIGLPTFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.79866
• LogD (pH = 7.4): 2.7986643
• Log P: 2.7986643
• 摩尔折射率: 114.7115 cm^3
• 极化性: 39.04854 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4