1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 414750
• 分子式: C18H33N5O3
• 平均质量: 367.48632
• 单一同位素质量: 367.25833994
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCOCCO)C
• Canonical SMILES: OCCOCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O3/c1-21-17(14-23-7-4-16(25)5-8-23)19-20-18(21)15-3-2-6-22(13-15)9-11-26-12-10-24/h15-16,24-25H,2-14H2,1H3
• InChIKey: DXYIVFMKCIOTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1405945
• LogD (pH = 7.4): -2.4464903
• Log P: -1.5208565
• 摩尔折射率: 103.0685 cm^3
• 极化性: 39.123466 Å^3
• 极化表面积: 86.88 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: 2
• Log P: -1.28
• LOG S: 0.22
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8