2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 795227
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1O)OCC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4O2S/c1-3-13-31-25(28-29-26(31)34-18-19-7-5-9-22(27)16-19)20-11-14-30(15-12-20)17-21-8-6-10-23(24(21)32)33-4-2/h3,5-10,16,20,32H,1,4,11-15,17-18H2,2H3
• InChIKey: FCAUYMWKILZHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.552527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4746494
• LogD (pH = 7.4): 4.1008005
• Log P: 5.0644565
• 摩尔折射率: 142.9595 cm^3
• 极化性: 54.236336 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.34
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8