N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 862442
• Molecular Formular: C22H32FN5O
• Molecular Mass: 401.5207832
• Monoisotopic Mass: 401.25908889
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)n(ncc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccnn1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H32FN5O/c1-25(2)13-14-28(22(29)21-10-11-24-26(21)3)16-18-7-6-12-27(15-18)17-19-8-4-5-9-20(19)23/h4-5,8-11,18H,6-7,12-17H2,1-3H3
• InChIKey: XDLKBFFFGCMXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpyrazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3320546
• LogD (pH = 7.4): 0.1919706
• Log P: 2.0338826
• Molar Refractivity: 126.7291 cm^3
• Polarizability: 43.56585 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.01
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7