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

• ChemBase编号: 733904
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H30FN3O/c1-28-17-21(22-9-3-5-11-24(22)28)18-29-14-6-7-19(16-29)12-13-25(30)27-15-20-8-2-4-10-23(20)26/h2-5,8-11,17,19H,6-7,12-16,18H2,1H3,(H,27,30)
• InChIKey: BYUVJZXSNKZXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132341
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92667747
• LogD (pH = 7.4): 2.2313247
• Log P: 4.3052235
• 摩尔折射率: 119.6128 cm^3
• 极化性: 46.96767 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: -5.65
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7