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

• ChemBase编号: 744951
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5S/c1-14-9-17(4-5-19-14)22-7-2-3-15(10-22)18-20-6-8-23(18)11-16-12-24-13-21-16/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3
• InChIKey: XZXNWBUWJYDDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-methyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2-methyl-4-{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): -0.24906094
• LogD (pH = 7.4): 0.7578645
• Log P: 2.1136055
• 摩尔折射率: 96.1544 cm^3
• 极化性: 36.26598 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: 1.4
• LOG S: -2.87
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4