N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 818051
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H30FN3O/c1-28-17-21(23-4-2-3-5-24(23)28)18-29-14-12-19(13-15-29)8-11-25(30)27-16-20-6-9-22(26)10-7-20/h2-7,9-10,17,19H,8,11-16,18H2,1H3,(H,27,30)
• InChIKey: IPHCZIJMSOALJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methylindol-3-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(1-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.131219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.80503887
• LogD (pH = 7.4): 1.9512964
• Log P: 4.22727
• 摩尔折射率: 119.6898 cm^3
• 极化性: 46.967823 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 4.54
• LOG S: -5.79
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7