(1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 378964
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(ncc(s1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N4OS/c1-15-5-3-4-6-18(15)21-23-13-17(27-21)14-25-10-7-16(8-11-25)19(26)20-22-9-12-24(20)2/h3-6,9,12-13,16,19,26H,7-8,10-11,14H2,1-2H3
• InChIKey: QKWURTOSHANHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.32871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25812942
• LogD (pH = 7.4): 2.2879498
• Log P: 3.1375287
• 摩尔折射率: 119.8147 cm^3
• 极化性: 42.61563 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.55
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5