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

• ChemBase编号: 664413
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nnn(c1)CC1CN(Cc2nc(c(nc2C)C)C)CCC1)C(O)(C)C
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCCC(C1)Cn1nnc(c1)C(O)(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-13-14(2)21-17(15(3)20-13)11-24-8-6-7-16(9-24)10-25-12-18(22-23-25)19(4,5)26/h12,16,26H,6-11H2,1-5H3
• InChIKey: DAYLUKUHUADBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-[1-({1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.692905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4294127
• LogD (pH = 7.4): 0.23478933
• Log P: 0.62955654
• 摩尔折射率: 112.5407 cm^3
• 极化性: 39.106564 Å^3
• 极化表面积: 79.96 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: 0.96
• LOG S: -1.62
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5