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

• ChemBase编号: 785348
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H26N4S/c1-16-5-6-18(17(2)10-16)11-24-8-3-4-19(12-24)21-22-7-9-25(21)13-20-14-26-15-23-20/h5-7,9-10,14-15,19H,3-4,8,11-13H2,1-2H3
• InChIKey: WHTPUYBECQFACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22367862
• LogD (pH = 7.4): 2.0271132
• Log P: 4.0601034
• 摩尔折射率: 107.9163 cm^3
• 极化性: 41.15519 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5