3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase ID: 351849
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCOC)CC1)c1cnccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H22N4O3S/c1-23-12-11-19-10-7-18-16(19)14-4-8-20(9-5-14)24(21,22)15-3-2-6-17-13-15/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3
• InChIKey: MFSIZMDXRDIQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC Traditional name: 3-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-ylsulfonyl}pyridine
• Synonyms: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}sulfonyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -2.24
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 90.9843 cm^3
• Polarizability: 35.772392 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41246358
• LogD (pH = 7.4): 0.23045564
• Log P: 0.25995374