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

• ChemBase编号: 678185
• 分子式: C17H31N5O3
• 平均质量: 353.45974
• 单一同位素质量: 353.24268988
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC1)CCOCCO)C
• Canonical SMILES: OCCOCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5O3/c1-20-16(14-22-6-9-24-10-7-22)18-19-17(20)15-3-2-4-21(13-15)5-11-25-12-8-23/h15,23H,2-14H2,1H3
• InChIKey: LCOSNJWJJACFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7837055
• LogD (pH = 7.4): -1.9409046
• Log P: -1.0574166
• 摩尔折射率: 98.4187 cm^3
• 极化性: 37.35914 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.76
• LOG S: -0.12
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8