2-ethoxy-6-{[4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 700962
• 分子式: C24H37N5O2S
• 平均质量: 459.64788
• 单一同位素质量: 459.26679645
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C24H37N5O2S/c1-3-31-21-9-7-8-20(22(21)30)18-29-14-10-19(11-15-29)23-25-26-24(27(23)2)32-17-16-28-12-5-4-6-13-28/h7-9,19,30H,3-6,10-18H2,1-2H3
• InChIKey: BFTLXWZOONYGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.74168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.643856
• LogD (pH = 7.4): 0.7488177
• Log P: 2.6282547
• 摩尔折射率: 134.6945 cm^3
• 极化性: 51.10793 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7