N-(2-fluorophenyl)-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 667513
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H30FN3O2/c1-17-20-14-19(31-2)10-11-22(20)27-24(17)16-29-13-5-6-18(15-29)9-12-25(30)28-23-8-4-3-7-21(23)26/h3-4,7-8,10-11,14,18,27H,5-6,9,12-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: HKIUVCPWLWQNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.974712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.548634
• LogD (pH = 7.4): 3.2157202
• Log P: 4.650394
• 摩尔折射率: 123.0438 cm^3
• 极化性: 47.62321 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -5.75
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6