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

• ChemBase编号: 375969
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-19-14(12-21-7-9-24-10-8-21)17-18-16(19)13-3-2-5-20(11-13)6-4-15(22)23/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: YNKNPQXKUPCFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.125844
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4058797
• LogD (pH = 7.4): -3.346294
• Log P: -3.3413975
• 摩尔折射率: 91.8669 cm^3
• 极化性: 34.738266 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.75
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6