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

• ChemBase编号: 524569
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H31N5O2S/c1-31-22-8-4-7-21(16-22)30-24(27-28-25(30)33-18-23-9-5-15-32-23)19-10-13-29(14-11-19)17-20-6-2-3-12-26-20/h2-4,6-8,12,16,19,23H,5,9-11,13-15,17-18H2,1H3
• InChIKey: FFGGDHGBDXSUNS-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)pyridine
• IUPAC传统名: 2-({4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-[(4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3214331
• LogD (pH = 7.4): 2.9477422
• Log P: 3.2876213
• 摩尔折射率: 143.4764 cm^3
• 极化性: 51.756985 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 2.12
• LOG S: -5.28
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7