N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 494892
• Molecular Formular: C26H32FN3O2
• Molecular Mass: 437.5495832
• Monoisotopic Mass: 437.2478555
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)cccc2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H32FN3O2/c1-28-24-10-6-4-7-21(24)17-25(28)26(31)30(15-16-32-2)18-20-11-13-29(14-12-20)19-22-8-3-5-9-23(22)27/h3-10,17,20H,11-16,18-19H2,1-2H3
• InChIKey: CWELKWSJYPPZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methylindole-2-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3315282
• LogD (pH = 7.4): 3.0981128
• Log P: 3.8212838
• Molar Refractivity: 126.9321 cm^3
• Polarizability: 49.279903 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.18
• LOG S: -4.61
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7