2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 757715
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6OS/c19-16(25)15-12-26-18(22-15)24-8-1-2-14(11-24)17-21-7-9-23(17)10-13-3-5-20-6-4-13/h3-7,9,12,14H,1-2,8,10-11H2,(H2,19,25)
• InChIKey: SOVVUEXFRFMRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6340592
• LogD (pH = 7.4): 1.7122235
• Log P: 1.8215042
• 摩尔折射率: 100.2648 cm^3
• 极化性: 37.389774 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5