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

• ChemBase编号: 581428
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-14-22-17(13-26-14)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: KFHITCBVHIMYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}-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): 0.7848045
• LogD (pH = 7.4): 1.570397
• Log P: 1.5996271
• 摩尔折射率: 100.597 cm^3
• 极化性: 38.075428 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: -0.21
• LOG S: -1.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4