1-(3-{[(4-carbamoyl-3-chlorophenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide

• ChemBase编号: 845780
• 分子式: C17H24ClN5O3
• 平均质量: 381.85716
• 单一同位素质量: 381.15676733
• SMILES: c1(c(cc(NC(=O)NCCCN2CC(C(=O)N)CCC2)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24ClN5O3/c18-14-9-12(4-5-13(14)16(20)25)22-17(26)21-6-2-8-23-7-1-3-11(10-23)15(19)24/h4-5,9,11H,1-3,6-8,10H2,(H2,19,24)(H2,20,25)(H2,21,22,26)
• InChIKey: NIRIJCSYTNFBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(4-carbamoyl-3-chlorophenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{[(4-carbamoyl-3-chlorophenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• 别名: 1-{3-[({[4-(aminocarbonyl)-3-chlorophenyl]amino}carbonyl)amino]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594975
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.214946
• LogD (pH = 7.4): -1.7004862
• Log P: 0.05645144
• 摩尔折射率: 101.3122 cm^3
• 极化性: 37.888184 Å^3
• 极化表面积: 130.55 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: 4
• 质子供体: 4
• Log P: 0.43
• LOG S: -2.35
• 极化表面积: 130.55 Å^2
• 可自由旋转的化学键: 7