{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 591602
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: c1(sc(nc1CC)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1sc(nc1CC)C
• InChI: InChI=1S/C16H28N2O2S/c1-4-14-15(21-13(2)17-14)10-18-8-5-6-16(11-18,12-19)7-9-20-3/h19H,4-12H2,1-3H3
• InChIKey: GMLSTWKUNVJITA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4041611
• LogD (pH = 7.4): 0.29989508
• Log P: 1.6244308
• 摩尔折射率: 87.3196 cm^3
• 极化性: 33.99203 Å^3
• 极化表面积: 45.59 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: 1.46
• LOG S: -1.72
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7