1-[(2-fluorophenyl)methyl]-N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 424504
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)C1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O3/c1-30-19-7-8-21-17(11-19)10-18(26-21)12-25-23(29)16-6-9-22(28)27(14-16)13-15-4-2-3-5-20(15)24/h2-5,7-8,10-11,16,26H,6,9,12-14H2,1H3,(H,25,29)
• InChIKey: UWLHOWPEXRGNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.76039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3367608
• LogD (pH = 7.4): 2.3367608
• Log P: 2.336761
• 摩尔折射率: 111.4292 cm^3
• 极化性: 43.707573 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.4
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5