ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 388927
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1)CC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C26H30FN3O3/c1-2-33-25(32)26(14-19-8-3-5-10-22(19)27)12-7-13-29(18-26)15-20-16-30(17-24(28)31)23-11-6-4-9-21(20)23/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H2,28,31)
• InChIKey: JBMIPQQODOTJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[1-(carbamoylmethyl)indol-3-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.082998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65905714
• LogD (pH = 7.4): 2.1910641
• Log P: 3.9169304
• 摩尔折射率: 125.6497 cm^3
• 极化性: 49.6363 Å^3
• 极化表面积: 77.56 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -3.59
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7