1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 478266
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: n1c(c(sc1C)C)CCN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)CCc1nc(sc1C)C
• InChI: InChI=1S/C19H26N2OS/c1-14-5-4-6-18(13-14)22-17-7-10-21(11-8-17)12-9-19-15(2)23-16(3)20-19/h4-6,13,17H,7-12H2,1-3H3
• InChIKey: ADBWPJZGYMGPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2434721
• LogD (pH = 7.4): 3.017581
• Log P: 3.8264782
• 摩尔折射率: 96.5087 cm^3
• 极化性: 37.262802 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: 3.84
• LOG S: -3.88
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5