2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 349527
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NCCN2C(=O)CCCC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H25ClN4O3/c1-2-8-20-17(25)14-12-13(6-7-15(14)19)22-18(26)21-9-11-23-10-4-3-5-16(23)24/h6-7,12H,2-5,8-11H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: QAPFICGCNZGYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 2-chloro-5-[({[2-(2-oxopiperidin-1-yl)ethyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.976132
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5758884
• LogD (pH = 7.4): 1.5758876
• Log P: 1.5758886
• 摩尔折射率: 102.3335 cm^3
• 极化性: 38.18501 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7