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

• ChemBase编号: 602026
• 分子式: C20H27F2N3O4
• 平均质量: 411.4428864
• 单一同位素质量: 411.1969628
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O4/c1-2-29-19(27)12-24-20(28)25-9-3-4-14(13-25)6-8-18(26)23-11-15-5-7-16(21)17(22)10-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H,23,26)(H,24,28)
• InChIKey: CPPLMIKJBCYKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.147501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4987245
• LogD (pH = 7.4): 1.4987246
• Log P: 1.4987246
• 摩尔折射率: 102.6803 cm^3
• 极化性: 39.195007 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -5.92
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7