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

• ChemBase编号: 684240
• 分子式: C18H26FN5O3
• 平均质量: 379.4291432
• 单一同位素质量: 379.20196794
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCCN2CCC(C(=O)N)CC2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H26FN5O3/c1-12(25)22-16-11-14(3-4-15(16)19)23-18(27)21-7-2-8-24-9-5-13(6-10-24)17(20)26/h3-4,11,13H,2,5-10H2,1H3,(H2,20,26)(H,22,25)(H2,21,23,27)
• InChIKey: MASSQHWGLSLMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.920155
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.3222964
• LogD (pH = 7.4): -1.6858497
• Log P: -0.17372869
• 摩尔折射率: 102.6624 cm^3
• 极化性: 37.7122 Å^3
• 极化表面积: 116.56 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: 0.41
• LOG S: -2.32
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7