4-{4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 558573
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(CC3c4c(CCO3)cccc4)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-4-17-15(3-1)7-12-27-19(17)14-25-11-10-22-20(25)18-13-26(24-23-18)16-5-8-21-9-6-16/h1-4,10-11,13,16,19,21H,5-9,12,14H2
• InChIKey: UEQFMBVTNZCYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 4-{4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• 别名: 4-{4-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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): -1.3296323
• LogD (pH = 7.4): -0.6522936
• Log P: 1.9569681
• 摩尔折射率: 124.6918 cm^3
• 极化性: 40.040413 Å^3
• 极化表面积: 69.79 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: 0.99
• LOG S: -1.7
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 4