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

• ChemBase编号: 431927
• 分子式: C25H29ClN4O2S
• 平均质量: 485.04136
• 单一同位素质量: 484.16997487
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(cc(cc2)OC)O)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1O)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN4O2S/c1-3-11-30-24(27-28-25(30)33-17-18-5-4-6-21(26)14-18)19-9-12-29(13-10-19)16-20-7-8-22(32-2)15-23(20)31/h3-8,14-15,19,31H,1,9-13,16-17H2,2H3
• InChIKey: JWKSWPWPNRWQFH-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}-5-methoxyphenol
• 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}-5-methoxyphenol
• 别名: 2-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.1997595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1531973
• LogD (pH = 7.4): 3.7703786
• Log P: 4.439529
• 摩尔折射率: 138.2109 cm^3
• 极化性: 52.39407 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.76
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8