1-(2-{[(3,5-difluorophenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 338309
• 分子式: C15H20F2N4O2
• 平均质量: 326.3417064
• 单一同位素质量: 326.15543234
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(cc(c2)F)F)CCC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)F)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H20F2N4O2/c16-11-6-12(17)8-13(7-11)20-15(23)19-3-5-21-4-1-2-10(9-21)14(18)22/h6-8,10H,1-5,9H2,(H2,18,22)(H2,19,20,23)
• InChIKey: MXYVVTDUHKVNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3,5-difluorophenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(3,5-difluorophenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(3,5-difluorophenyl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9175792
• LogD (pH = 7.4): -0.1477576
• Log P: 0.8272106
• 摩尔折射率: 82.9964 cm^3
• 极化性: 30.71406 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5