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

• ChemBase编号: 388061
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2cc(C(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-17(25)13-3-4-20-16(8-13)23-6-1-2-14(9-23)18-21-5-7-24(18)10-15-11-26-12-22-15/h3-5,7-8,11-12,14H,1-2,6,9-10H2,(H2,19,25)
• InChIKey: NQVKWIDZXSBTIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44621664
• LogD (pH = 7.4): 1.3246446
• Log P: 1.4273332
• 摩尔折射率: 100.9548 cm^3
• 极化性: 37.38011 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: 0.11
• LOG S: -3.29
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5