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

• ChemBase编号: 396001
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(CC(=O)N2CC(CO)(CCC2)CCC)sc(nc1C)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H26N2O2S/c1-4-6-16(11-19)7-5-8-18(10-16)15(20)9-14-12(2)17-13(3)21-14/h19H,4-11H2,1-3H3
• InChIKey: PRKQZZKTAQFVSY-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-propylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
• 别名: {1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4968965
• LogD (pH = 7.4): 1.498753
• Log P: 1.4987767
• 摩尔折射率: 84.9943 cm^3
• 极化性: 32.99425 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5