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

• ChemBase编号: 500871
• 分子式: C18H33N5O3
• 平均质量: 367.48632
• 单一同位素质量: 367.25833994
• SMILES: n1(c(nnc1C1CCN(CC1)CCOCCO)CN1CCC(CC1)O)C
• Canonical SMILES: OCCOCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O3/c1-21-17(14-23-8-4-16(25)5-9-23)19-20-18(21)15-2-6-22(7-3-15)10-12-26-13-11-24/h15-16,24-25H,2-14H2,1H3
• InChIKey: ZZURKWXQXZOFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-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-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• 别名: 1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-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): -5.366184
• LogD (pH = 7.4): -2.662807
• Log P: -1.676764
• 摩尔折射率: 103.2225 cm^3
• 极化性: 39.12376 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: -1.33
• LOG S: 0.26
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8