1-{2-[(2-chloro-5-acetamidophenyl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 783425
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: c1(C(=O)NCCN2CC(C(=O)N)CCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCN1CCCC(C1)C(=O)N)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-11(23)21-13-4-5-15(18)14(9-13)17(25)20-6-8-22-7-2-3-12(10-22)16(19)24/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,19,24)(H,20,25)(H,21,23)
• InChIKey: IOOZYLDLHPPANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chloro-5-acetamidophenyl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-chloro-5-acetamidophenyl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[5-(acetylamino)-2-chlorobenzoyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22839
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.241938
• LogD (pH = 7.4): -0.46932817
• Log P: 0.33003724
• 摩尔折射率: 97.7701 cm^3
• 极化性: 36.729156 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6