1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 736378
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1(C(c2nccs2)CCCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H23N5OS/c1-25-18-6-5-15(10-16(18)12-24-14-20-13-22-24)11-23-8-3-2-4-17(23)19-21-7-9-26-19/h5-7,9-10,13-14,17H,2-4,8,11-12H2,1H3
• InChIKey: WMZPBYLEZIVLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• LogD (pH = 5.5): 1.1872271
• LogD (pH = 7.4): 2.5822275
• Log P: 2.7415397
• 摩尔折射率: 114.7893 cm^3
• 极化性: 39.343952 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0