N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 454080
• Molecular Formular: C21H31FN4O2
• Molecular Mass: 390.4948432
• Monoisotopic Mass: 390.24310447
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN4O2/c1-24(2)21(28)26-12-9-16(10-13-26)20(27)23-18-7-5-11-25(15-18)14-17-6-3-4-8-19(17)22/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3,(H,23,27)
• InChIKey: OTXXIKRXHUFMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34258008
• LogD (pH = 7.4): 1.1545212
• Log P: 1.3720986
• Molar Refractivity: 107.8895 cm^3
• Polarizability: 41.24666 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.28
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4