3-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methoxypyridine

• ChemBase编号: 547889
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CC(Cn2nnc(c2)C(C)(C)C)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)16-13-24(22-21-16)12-14-7-6-10-23(11-14)18(25)15-8-5-9-20-17(15)26-4/h5,8-9,13-14H,6-7,10-12H2,1-4H3
• InChIKey: DMOAHSQLZYTUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methoxypyridine
• IUPAC传统名: 3-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methoxypyridine
• 别名: 3-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7802155
• LogD (pH = 7.4): 2.780282
• Log P: 2.7802827
• 摩尔折射率: 111.3441 cm^3
• 极化性: 37.939857 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5