N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 314112
• Molecular Formular: C23H33FN4O2
• Molecular Mass: 416.5321232
• Monoisotopic Mass: 416.25875454
• SMILES: n1(nccc1C)CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nccc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O2/c1-19-7-11-25-28(19)14-10-23(29)27(15-16-30-2)17-20-8-12-26(13-9-20)18-21-5-3-4-6-22(21)24/h3-7,11,20H,8-10,12-18H2,1-2H3
• InChIKey: KODHCJJSGNDJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(5-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22646113
• LogD (pH = 7.4): 1.5405031
• Log P: 2.2636793
• Molar Refractivity: 128.6523 cm^3
• Polarizability: 44.79011 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -2.94
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9