N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 556767
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H21N5OS/c23-16(19-10-14-12-22-8-9-24-17(22)20-14)13-4-3-7-21(11-13)15-5-1-2-6-18-15/h1-2,5-6,12-13H,3-4,7-11H2,(H,19,23)
• InChIKey: BICGBILKHCHKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.862657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97445256
• LogD (pH = 7.4): 1.8519931
• Log P: 1.8962342
• 摩尔折射率: 95.9983 cm^3
• 极化性: 36.296158 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.98