4-methyl-2-(2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}ethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 564625
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(c(nc(s1)CCNC(=O)CC1CCN(CC1)C(C)C)C)C(=O)O
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)20-8-5-13(6-9-20)10-14(21)18-7-4-15-19-12(3)16(24-15)17(22)23/h11,13H,4-10H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: ORYFKDKKRRDQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}ethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[2-(1-isopropylpiperidin-4-yl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(1-isopropyl-4-piperidinyl)acetyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.044394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4752221
• LogD (pH = 7.4): -1.478174
• Log P: -1.4744759
• 摩尔折射率: 94.3106 cm^3
• 极化性: 36.367893 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7