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

• ChemBase编号: 638800
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(ncc(s1)CN1CCC(c2n(ccn2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H24N4S/c1-15-5-3-4-6-18(15)20-22-13-17(25-20)14-24-10-7-16(8-11-24)19-21-9-12-23(19)2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3
• InChIKey: TVLIOTZUVJMUBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2364672
• LogD (pH = 7.4): 2.5457938
• Log P: 3.7420394
• 摩尔折射率: 113.8244 cm^3
• 极化性: 40.087765 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.38
• LOG S: -3.65
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4