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

• ChemBase编号: 628078
• 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(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-16(25)15-4-1-5-20-18(15)23-7-2-3-13(9-23)17-21-6-8-24(17)10-14-11-26-12-22-14/h1,4-6,8,11-13H,2-3,7,9-10H2,(H2,19,25)
• InChIKey: XTBPNROBFZTKOO-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-3-carboxamide
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.746942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36493468
• LogD (pH = 7.4): 1.3233113
• Log P: 1.4273332
• 摩尔折射率: 100.9548 cm^3
• 极化性: 37.381596 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: -0.01
• LOG S: -3.19
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5