3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 415345
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26N2O2S/c1-15-5-7-18(8-6-15)24-13-17-4-3-11-22(12-17)20(23)10-9-19-16(2)21-14-25-19/h5-8,14,17H,3-4,9-13H2,1-2H3
• InChIKey: AXQNESXRMOUWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 3-[(4-methylphenoxy)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2860312
• LogD (pH = 7.4): 3.2863605
• Log P: 3.2863648
• 摩尔折射率: 101.0648 cm^3
• 极化性: 38.949444 Å^3
• 极化表面积: 42.43 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: 3.62
• LOG S: -4.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6