N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase ID: 350573
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1nccnc1)NCC1CN(Cc2c(cccc2C)C)CCC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCCN(C1)Cc1c(C)cccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-6-16(2)18(15)14-24-10-4-7-17(13-24)11-23-20(25)19-12-21-8-9-22-19/h3,5-6,8-9,12,17H,4,7,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: SZDDAYFUDWWZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• Synonyms: N-{[1-(2,6-dimethylbenzyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0620277
• LogD (pH = 7.4): 0.3363908
• Log P: 2.2783473
• Molar Refractivity: 100.2126 cm^3
• Polarizability: 38.186756 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.88
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5