N-cyclopentyl-2-({2-[(4-fluorophenyl)formamido]ethyl}amino)propanamide

• ChemBase编号: 830856
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(NC1CCCC1)C(NCCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H24FN3O2/c1-12(16(22)21-15-4-2-3-5-15)19-10-11-20-17(23)13-6-8-14(18)9-7-13/h6-9,12,15,19H,2-5,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: IAXYBYIWEHDDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[(4-fluorophenyl)formamido]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[(4-fluorophenyl)formamido]ethyl}amino)propanamide
• 别名: N-(2-{[2-(cyclopentylamino)-1-methyl-2-oxoethyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.5967865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.93296456
• LogD (pH = 7.4): 0.7974146
• Log P: 1.6440436
• 摩尔折射率: 86.6845 cm^3
• 极化性: 33.26701 Å^3
• 极化表面积: 70.23 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: 2.06
• LOG S: -3.3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7