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

• ChemBase编号: 561068
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCOCC1)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-19-14(12-20-7-10-24-11-8-20)17-18-16(19)13-2-5-21(6-3-13)15(23)4-9-22/h13,22H,2-12H2,1H3
• InChIKey: LFXAGYPHFQBULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8961561
• LogD (pH = 7.4): -1.8304923
• Log P: -1.8295875
• 摩尔折射率: 91.9097 cm^3
• 极化性: 34.611977 Å^3
• 极化表面积: 83.72 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: -1.05
• LOG S: -2.07
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5