4-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 471042
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H21ClN4OS/c18-13-1-2-16-19-15(12-22(16)11-13)17(23)21-5-3-14(4-6-21)20-7-9-24-10-8-20/h1-2,11-12,14H,3-10H2
• InChIKey: PRPWEAQCHKSHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 6-chloro-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4643677
• LogD (pH = 7.4): 0.28513238
• Log P: 1.4354018
• 摩尔折射率: 100.0522 cm^3
• 极化性: 37.72833 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2