ethyl 3-{[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 828777
• 分子式: C21H29F2N3O4
• 平均质量: 425.4694664
• 单一同位素质量: 425.21261286
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H29F2N3O4/c1-2-30-20(28)9-10-24-21(29)26-11-3-4-15(14-26)6-8-19(27)25-13-16-5-7-17(22)18(23)12-16/h5,7,12,15H,2-4,6,8-11,13-14H2,1H3,(H,24,29)(H,25,27)
• InChIKey: PSVWTZVDRCJPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-[(3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.181514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7357371
• LogD (pH = 7.4): 1.7357373
• Log P: 1.7357373
• 摩尔折射率: 107.3797 cm^3
• 极化性: 41.017433 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: 2.73
• LOG S: -6.54
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8