(butan-2-yl)[(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 763243
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccncc2)C(CC)C)cc1)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-4-15(2)20(14-17-9-11-19-12-10-17)13-16-5-7-18(8-6-16)23(3,21)22/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: YGESBPTZSRIMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)sec-butylamine
• Synonyms: N-[4-(methylsulfonyl)benzyl]-N-(pyridin-4-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89474195
• LogD (pH = 7.4): 2.3606226
• Log P: 2.5576572
• Molar Refractivity: 94.7514 cm^3
• Polarizability: 37.57099 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -1.0