4-(1H-imidazol-1-ylmethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 347006
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)15-19-13(3)14(24-15)16(22)21-7-4-17(23,5-8-21)10-20-9-6-18-11-20/h6,9,11-12,23H,4-5,7-8,10H2,1-3H3
• InChIKey: UQTCPIKEDYVOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17885922
• LogD (pH = 7.4): 0.6434046
• Log P: 0.7091827
• 摩尔折射率: 93.7103 cm^3
• 极化性: 35.479546 Å^3
• 极化表面积: 71.25 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: 0.07
• LOG S: -3.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4