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

• ChemBase ID: 410152
• Molecular Formular: C17H30N4O3S
• Molecular Mass: 370.5101
• Monoisotopic Mass: 370.20386184
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCOC)CCC1)N1CCCCCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C17H30N4O3S/c1-24-14-13-19-12-8-18-17(19)16-7-6-11-21(15-16)25(22,23)20-9-4-2-3-5-10-20/h8,12,16H,2-7,9-11,13-15H2,1H3
• InChIKey: BPSQHSLINQSHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -3.29
• Polar Surface Area: 67.67 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14701784
• LogD (pH = 7.4): 0.77746403
• Log P: 0.80524004
• Molar Refractivity: 98.1493 cm^3
• Polarizability: 38.946774 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4