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

• ChemBase ID: 403055
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCOC)CCC1)c1cnccc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H22N4O3S/c1-23-11-10-19-9-7-18-16(19)14-4-3-8-20(13-14)24(21,22)15-5-2-6-17-12-15/h2,5-7,9,12,14H,3-4,8,10-11,13H2,1H3
• InChIKey: FSFFJOXTJJSEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24238186
• LogD (pH = 7.4): 0.38808417
• Log P: 0.4158612
• Molar Refractivity: 90.8303 cm^3
• Polarizability: 35.7723 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.63
• LOG S: -2.29
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5