3-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 387342
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-14-17(26-13-22-14)19(25)24-8-3-5-16(12-24)18-21-7-9-23(18)11-15-4-2-6-20-10-15/h2,4,6-7,9-10,13,16H,3,5,8,11-12H2,1H3
• InChIKey: JRHLZOSJXNCHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53968793
• LogD (pH = 7.4): 1.3252914
• Log P: 1.3545218
• 摩尔折射率: 100.9039 cm^3
• 极化性: 38.07771 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -1.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4