(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 404964
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C16H27N3O3S/c1-18(2)9-14-17-13(10-23-14)15(21)19-7-4-5-16(11-19,12-20)6-8-22-3/h10,20H,4-9,11-12H2,1-3H3
• InChIKey: UTRVXENORAAKCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48548117
• LogD (pH = 7.4): 0.26738128
• Log P: 0.29402977
• 摩尔折射率: 91.7032 cm^3
• 极化性: 35.209717 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.27
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7