N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide

• ChemBase ID: 484678
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1)C(C)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-16(2)27(25,26)22-15-18-8-6-10-21-20(18)24-13-11-23(12-14-24)19-9-5-4-7-17(19)3/h4-10,16,22H,11-15H2,1-3H3
• InChIKey: HNYWQXNTUBMPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide
• IUPAC Traditional name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide
• Synonyms: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.99624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.548409
• LogD (pH = 7.4): 3.2042613
• Log P: 3.2271512
• Molar Refractivity: 111.1662 cm^3
• Polarizability: 42.37819 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -4.06
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5