1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 863787
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2nc(cs2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1scc(n1)C)C(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-12-3-4-14(9-18-12)23-17(16(21)22)5-7-20(8-6-17)10-15-19-13(2)11-24-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: FRMKWRCXANVQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1921396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7577868
• LogD (pH = 7.4): -1.903032
• Log P: -1.6751236
• 摩尔折射率: 90.2708 cm^3
• 极化性: 35.24714 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.25
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5