{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 493736
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H24N2O2S2/c1-11(2)17-19-12(3)16(24-17)18(22)20-8-6-13(7-9-20)15(21)14-5-4-10-23-14/h4-5,10-11,13,15,21H,6-9H2,1-3H3
• InChIKey: QNWOFYLLYSWNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: [1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0361543
• LogD (pH = 7.4): 3.0362084
• Log P: 3.0362093
• 摩尔折射率: 97.8709 cm^3
• 极化性: 37.382034 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4