ethyl 3-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 863113
• 分子式: C20H27F3N2O4
• 平均质量: 416.4345896
• 单一同位素质量: 416.19229201
• SMILES: C(c1c(CC2(CCN(C(=O)NCCC(=O)OCC)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)(CO)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O4/c1-2-29-17(27)7-10-24-18(28)25-11-8-19(14-26,9-12-25)13-15-5-3-4-6-16(15)20(21,22)23/h3-6,26H,2,7-14H2,1H3,(H,24,28)
• InChIKey: MPWRYMWVTBEPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1377745
• LogD (pH = 7.4): 2.1377745
• Log P: 2.1377747
• 摩尔折射率: 101.7445 cm^3
• 极化性: 38.373703 Å^3
• 极化表面积: 78.87 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: 3.1
• LOG S: -5.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6