2-(2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1,3-thiazol-4-yl)acetic acid

• ChemBase编号: 77228
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(CCC(c2nc(c(s2)C)CC(=O)O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)Cc1nc(sc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-10-12(9-13(19)20)17-14(23-10)11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)
• InChIKey: IHHZQULPYDMAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1,3-thiazol-4-yl)acetic acid
• IUPAC传统名: {2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid
• 别名: 2-[5-Methyl-2-(piperidine-N-Boc protected)-1,3-thiazol-4-yl]acetic acid; 2-[5-Methyl-2-(N-tert-butoxycarbonylpiperidine)-1,3-thiazol-4-yl]acetic acid; {2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid; 2-(2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)-5-methylthiazol-4-yl)acetic acid

登记号

• CAS号: 845885-88-3
• MDL号: MFCD06656025
• PubChem SID: 162042101
• PubChem CID: 2794810

理论计算性质

• Acid pKa: 4.441024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.691129
• LogD (pH = 7.4): -0.065393925
• Log P: 2.665661
• 摩尔折射率: 87.1257 cm^3
• 极化性: 33.744812 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%