6-(4-chlorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 405397
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)Cl)NCCN1CCCCC1
• InChI: InChI=1S/C19H21ClN4OS/c20-15-6-4-14(5-7-15)16-12-24-17(13-26-19(24)22-16)18(25)21-8-11-23-9-2-1-3-10-23/h4-7,12-13H,1-3,8-11H2,(H,21,25)
• InChIKey: BBILJSMZVVMGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[2-(1-piperidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.998443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79822844
• LogD (pH = 7.4): 2.566714
• Log P: 3.2936993
• 摩尔折射率: 117.0951 cm^3
• 极化性: 41.318264 Å^3
• 极化表面积: 49.64 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: 4.95
• LOG S: -5.42
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5