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

• ChemBase ID: 528072
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCOC)CC1)c1cc(C#N)ccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C18H22N4O3S/c1-25-12-11-21-10-7-20-18(21)16-5-8-22(9-6-16)26(23,24)17-4-2-3-15(13-17)14-19/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3
• InChIKey: VWKSOSSZMIOUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66132
• LogD (pH = 7.4): 1.3042245
• Log P: 1.3337224
• Molar Refractivity: 98.8628 cm^3
• Polarizability: 38.487152 Å^3
• Polar Surface Area: 88.22 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: 1.6
• LOG S: -3.56
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 5