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

• ChemBase编号: 425642
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c1-2-26-18(24)9-10-22-19(25)23-11-3-4-15(13-23)6-5-14-7-8-16(20)17(21)12-14/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,22,25)
• InChIKey: ZWIXLNRAGZIUJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0485764
• LogD (pH = 7.4): 3.0485764
• Log P: 3.0485766
• 摩尔折射率: 94.4778 cm^3
• 极化性: 35.99997 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8