2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 519688
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)nc(c1)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C19H23N5S/c1-14-8-15(2)22-18(9-14)23-6-3-4-16(10-23)19-20-5-7-24(19)11-17-12-25-13-21-17/h5,7-9,12-13,16H,3-4,6,10-11H2,1-2H3
• InChIKey: QIEUYDGCCXLRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46102393
• LogD (pH = 7.4): 2.4484904
• Log P: 3.2214844
• 摩尔折射率: 101.5091 cm^3
• 极化性: 38.03213 Å^3
• 极化表面积: 46.84 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: 1.93
• LOG S: -3.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4