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

• ChemBase编号: 395966
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cc1csc(n1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-19-14(11-23-12)10-16(21)20-8-5-13(6-9-20)17(22)15-4-2-3-7-18-15/h2-4,7,11,13,17,22H,5-6,8-10H2,1H3
• InChIKey: SFEIPGJGOBXLBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9472793
• LogD (pH = 7.4): 0.99732274
• Log P: 0.9980007
• 摩尔折射率: 88.4794 cm^3
• 极化性: 34.40782 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4