2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 501088
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N3O2S/c1-13-19-15(12-23-13)9-17(21)20-8-4-6-16(10-20)22-11-14-5-2-3-7-18-14/h2-3,5,7,12,16H,4,6,8-11H2,1H3
• InChIKey: LCYFMBJHLWURFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-[({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4164764
• LogD (pH = 7.4): 1.4258524
• Log P: 1.425973
• 摩尔折射率: 88.4465 cm^3
• 极化性: 34.478962 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5