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

• ChemBase编号: 604132
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1)C1CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c26-21(20-8-7-17-3-1-2-4-19(17)27-20)24-11-9-15(10-12-24)13-25-14-18(22-23-25)16-5-6-16/h1-4,14-16,20H,5-13H2
• InChIKey: MRICDQMHDOVTEZ-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-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.620783
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8590107
• LogD (pH = 7.4): 2.8590145
• Log P: 2.8590147
• 摩尔折射率: 113.4674 cm^3
• 极化性: 39.34033 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: 2.09
• LOG S: -3.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4