N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 580809
• 分子式: C15H21ClN4OS
• 平均质量: 340.87144
• 单一同位素质量: 340.11245999
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1cccnc1Cl
• InChI: InChI=1S/C15H21ClN4OS/c16-14-13(2-1-5-17-14)18-15(21)20-8-6-19(7-9-20)12-3-10-22-11-4-12/h1-2,5,12H,3-4,6-11H2,(H,18,21)
• InChIKey: PSSSYCCSTFANKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.266423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6441153
• LogD (pH = 7.4): 1.0862021
• Log P: 1.6310921
• 摩尔折射率: 93.6035 cm^3
• 极化性: 35.27413 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.51
• LOG S: -2.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2