2-[1-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 579378
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nnn(c1)CC1CN(Cc2c(onc2C)C)CCC1)C(O)(C)C
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)Cn1nnc(c1)C(O)(C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-15(13(2)24-19-12)10-21-7-5-6-14(8-21)9-22-11-16(18-20-22)17(3,4)23/h11,14,23H,5-10H2,1-4H3
• InChIKey: YOEXFIRZOOBBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-[1-({1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.692908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.569889
• LogD (pH = 7.4): 0.1854323
• Log P: 1.2847959
• 摩尔折射率: 104.7854 cm^3
• 极化性: 35.133797 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.99
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5