2-({4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 635104
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(O)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C26H32N4O3S/c1-32-22-8-4-7-21(16-22)30-25(27-28-26(30)34-18-23-9-5-15-33-23)19-11-13-29(14-12-19)17-20-6-2-3-10-24(20)31/h2-4,6-8,10,16,19,23,31H,5,9,11-15,17-18H2,1H3
• InChIKey: BSTHTAJODJYUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-[(4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.288468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8409476
• LogD (pH = 7.4): 2.3004153
• Log P: 3.1004214
• 摩尔折射率: 148.1364 cm^3
• 极化性: 53.25875 Å^3
• 极化表面积: 72.64 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: 1
• Log P: 2.95
• LOG S: -6.06
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7