4-{4-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 490475
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2n(c3cc4c(OC(C4)C)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H22N6O/c1-13-10-14-11-16(2-3-18(14)26-13)24-9-8-21-19(24)17-12-25(23-22-17)15-4-6-20-7-5-15/h2-3,8-9,11-13,15,20H,4-7,10H2,1H3
• InChIKey: ILUHWCZPPHDBRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1200718
• LogD (pH = 7.4): -0.47226703
• Log P: 2.1365654
• 摩尔折射率: 130.3444 cm^3
• 极化性: 38.94442 Å^3
• 极化表面积: 69.79 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.82
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 3