3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase编号: 740054
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: n1c(scc1)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C18H24N2OS/c1-21-17-6-2-4-15(12-17)7-8-16-5-3-10-20(13-16)14-18-19-9-11-22-18/h2,4,6,9,11-12,16H,3,5,7-8,10,13-14H2,1H3
• InChIKey: FJPWZXBHXGEDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3796915
• LogD (pH = 7.4): 3.1255205
• Log P: 3.7272108
• 摩尔折射率: 91.5099 cm^3
• 极化性: 35.66743 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5