(3S,4S)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 747896
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C22H21N5O2/c1-14-8-11-27-20(24-25-22(27)23-14)21(29)26-10-9-18(19(28)13-26)17-7-6-15-4-2-3-5-16(15)12-17/h2-8,11-12,18-19,28H,9-10,13H2,1H3/t18-,19+/m0/s1
• InChIKey: MURNEEOAEBIGMB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9174664
• LogD (pH = 7.4): 0.91746676
• Log P: 0.9174668
• 摩尔折射率: 112.4666 cm^3
• 极化性: 42.329437 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.25
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2