3-(4-methylphenoxymethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 775425
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: n1c(csc1)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C17H22N2OS/c1-14-4-6-17(7-5-14)20-11-15-3-2-8-19(9-15)10-16-12-21-13-18-16/h4-7,12-13,15H,2-3,8-11H2,1H3
• InChIKey: IBGIJNKNRBLBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6689469
• LogD (pH = 7.4): 3.1289
• Log P: 3.3226974
• 摩尔折射率: 87.0315 cm^3
• 极化性: 33.822163 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.93
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5