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

• ChemBase编号: 502595
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1(c(ncc1)C1CCN(c2ncccc2C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cccnc1N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5S/c1-14-3-2-6-19-17(14)22-8-4-15(5-9-22)18-20-7-10-23(18)11-16-12-24-13-21-16/h2-3,6-7,10,12-13,15H,4-5,8-9,11H2,1H3
• InChIKey: WUEFRGFQRLNUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8184501
• LogD (pH = 7.4): 2.6877713
• Log P: 2.934207
• 摩尔折射率: 97.0716 cm^3
• 极化性: 36.270588 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: 1.44
• LOG S: -2.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4