4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase编号: 384496
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O3/c25-20(16-3-4-18-19(11-16)27-10-9-26-18)23-7-5-14(6-8-23)12-24-13-17(21-22-24)15-1-2-15/h3-4,11,13-15H,1-2,5-10,12H2
• InChIKey: FJUJDWGVJNOMDA-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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0130005
• LogD (pH = 7.4): 2.0130045
• Log P: 2.0130045
• 摩尔折射率: 111.4773 cm^3
• 极化性: 37.990276 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4