N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 534039
• Molecular Formular: C23H31FN4O2
• Molecular Mass: 414.5162432
• Monoisotopic Mass: 414.24310447
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)n(ncc1)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccnn1C)CC1CCCO1
• InChI: InChI=1S/C23H31FN4O2/c1-26-22(8-11-25-26)23(29)28(17-20-6-4-14-30-20)15-18-9-12-27(13-10-18)16-19-5-2-3-7-21(19)24/h2-3,5,7-8,11,18,20H,4,6,9-10,12-17H2,1H3
• InChIKey: DEPCJQHIDFUCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09750013
• LogD (pH = 7.4): 1.6690991
• Log P: 2.3922703
• Molar Refractivity: 127.0635 cm^3
• Polarizability: 43.860416 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -3.37
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7