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

• ChemBase编号: 452496
• 分子式: C16H29N5O3
• 平均质量: 339.43316
• 单一同位素质量: 339.22703981
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(CO)CO)CCC1)C
• Canonical SMILES: OCC(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)CO
• InChI: InChI=1S/C16H29N5O3/c1-19-15(10-20-5-7-24-8-6-20)17-18-16(19)13-3-2-4-21(9-13)14(11-22)12-23/h13-14,22-23H,2-12H2,1H3
• InChIKey: BEWQBKPECGOCGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.77

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.738354
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.287795
• LogD (pH = 7.4): -2.4465387
• Log P: -1.6407759
• 摩尔折射率: 93.3377 cm^3
• 极化性: 35.454777 Å^3
• 极化表面积: 86.88 Å^2