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

• ChemBase编号: 592953
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c(ncc1)C1CCN(c2c(C(=O)N)cccn2)CC1)Cc1ncsc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-16(25)15-2-1-5-20-18(15)23-7-3-13(4-8-23)17-21-6-9-24(17)10-14-11-26-12-22-14/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H2,19,25)
• InChIKey: HJZXGAZKYJLASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17796922
• LogD (pH = 7.4): 1.1438079
• Log P: 1.2714258
• 摩尔折射率: 101.1088 cm^3
• 极化性: 37.381992 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: -0.04
• LOG S: -3.16
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5