2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 715478
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(CO)CO)CCC1)C
• Canonical SMILES: OCC(N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)CO
• InChI: InChI=1S/C17H31N5O2/c1-20-16(11-21-7-3-2-4-8-21)18-19-17(20)14-6-5-9-22(10-14)15(12-23)13-24/h14-15,23-24H,2-13H2,1H3
• InChIKey: MGXMDWJFSQPIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5802073
• LogD (pH = 7.4): -1.5017796
• Log P: -0.57190937
• 摩尔折射率: 96.4052 cm^3
• 极化性: 36.573162 Å^3
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.88
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 6