1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 641604
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H26N2O3S/c1-13-14(22-12-17-13)4-5-15(20)18-8-3-6-16(10-18,11-19)7-9-21-2/h12,19H,3-11H2,1-2H3
• InChIKey: YERMNAIODFWXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: {3-(2-methoxyethyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.066491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5818262
• LogD (pH = 7.4): 0.58215564
• Log P: 0.5821599
• 摩尔折射率: 87.3875 cm^3
• 极化性: 33.79408 Å^3
• 极化表面积: 62.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.97
• 极化表面积: 62.66 Å^2