4-{3-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 748726
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)C1CCN(CC1)C)c1ncsc1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1cscn1)C1CCN(CC1)C
• InChI: InChI=1S/C19H23N5OS/c1-23-9-7-15(8-10-23)24-19(17-12-26-13-20-17)21-18(22-24)11-14-3-5-16(25-2)6-4-14/h3-6,12-13,15H,7-11H2,1-2H3
• InChIKey: FOLBYBKAYDSYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-[3-(4-methoxybenzyl)-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4046491
• LogD (pH = 7.4): 1.2755892
• Log P: 2.822121
• 摩尔折射率: 125.3341 cm^3
• 极化性: 39.952297 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.69
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5