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

• ChemBase编号: 728191
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2ccncc2)CCC1)C(O)(C)C
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H23N5O2/c1-17(2,24)15-12-22(20-19-15)11-13-4-3-9-21(10-13)16(23)14-5-7-18-8-6-14/h5-8,12-13,24H,3-4,9-11H2,1-2H3
• InChIKey: SMLRLGFSELMUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-{1-[(1-isonicotinoylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72537297
• LogD (pH = 7.4): 0.72820574
• Log P: 0.7282422
• 摩尔折射率: 101.7744 cm^3
• 极化性: 34.27736 Å^3
• 极化表面积: 84.14 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: 1
• Log P: -0.86
• LOG S: -2.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4