ethyl 3-{[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 822131
• 分子式: C21H30FN3O4
• 平均质量: 407.4790032
• 单一同位素质量: 407.22203468
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H30FN3O4/c1-2-29-20(27)11-12-23-21(28)25-13-5-6-16(15-25)9-10-19(26)24-14-17-7-3-4-8-18(17)22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,23,28)(H,24,26)
• InChIKey: HKSDOEBNHLPTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-[(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.737566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5930351
• LogD (pH = 7.4): 1.5930353
• Log P: 1.5930355
• 摩尔折射率: 107.1633 cm^3
• 极化性: 41.269104 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -6.07
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8