4-(1-methyl-1H-imidazol-2-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine

• ChemBase编号: 440281
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1c(scc1CN1CCC(c2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-22-12-9-20-18(22)15-7-10-23(11-8-15)13-17-14-24-19(21-17)16-5-3-2-4-6-16/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3
• InChIKey: MZGOMYUDUPTKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49670485
• LogD (pH = 7.4): 2.6680655
• Log P: 3.1776505
• 摩尔折射率: 108.4769 cm^3
• 极化性: 38.320522 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: 2.92
• LOG S: -3.15
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4