2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 477705
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: c1(CC(=O)N2CC(CO)(CCC2)CCCOC)sc(nc1C)C
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H28N2O3S/c1-13-15(23-14(2)18-13)10-16(21)19-8-4-6-17(11-19,12-20)7-5-9-22-3/h20H,4-12H2,1-3H3
• InChIKey: PVRUDBJPJLWANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethanone
• 别名: [1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7033444
• LogD (pH = 7.4): 0.70520085
• Log P: 0.7052246
• 摩尔折射率: 91.6742 cm^3
• 极化性: 35.548126 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7