N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 355857
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H28N4OS/c1-14-17(23-10-11-25-19(23)20-14)18(24)21-16-8-5-9-22(13-16)12-15-6-3-2-4-7-15/h10-11,15-16H,2-9,12-13H2,1H3,(H,21,24)
• InChIKey: PEJSDSIRAVWGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70465773
• LogD (pH = 7.4): 0.8691019
• Log P: 2.5174308
• 摩尔折射率: 112.9318 cm^3
• 极化性: 38.75367 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.55
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4