2-chloro-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase编号: 422500
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: c1(C(=O)NC(C)C)c(cc(NC(=O)NCC2CCNCC2)cc1)Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)NC(=O)NCC1CCNCC1)C
• InChI: InChI=1S/C17H25ClN4O2/c1-11(2)21-16(23)14-4-3-13(9-15(14)18)22-17(24)20-10-12-5-7-19-8-6-12/h3-4,9,11-12,19H,5-8,10H2,1-2H3,(H,21,23)(H2,20,22,24)
• InChIKey: XSOWQNOSFIGPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-chloro-N-isopropyl-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}benzamide
• 别名: 2-chloro-N-isopropyl-4-({[(piperidin-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.718189
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.5640745
• LogD (pH = 7.4): -0.8963964
• Log P: 1.6571897
• 摩尔折射率: 97.4161 cm^3
• 极化性: 36.618572 Å^3
• 极化表面积: 82.26 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: 3
• 质子供体: 4
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 5