1-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile

• ChemBase ID: 717091
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S(=O)(=O)(N1[C@H](COC)CCC1)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCC(CC1)C#N
• InChI: InChI=1S/C19H25N3O4S/c1-26-14-17-5-3-9-22(17)27(24,25)18-6-2-4-16(12-18)19(23)21-10-7-15(13-20)8-11-21/h2,4,6,12,15,17H,3,5,7-11,14H2,1H3/t17-/m0/s1
• InChIKey: FGOJTFGXOPOBHB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{3-[(2S)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]benzoyl}piperidine-4-carbonitrile
• Synonyms: 1-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.87426955
• LogD (pH = 7.4): 0.87426966
• Log P: 0.87426966
• Molar Refractivity: 102.497 cm^3
• Polarizability: 39.670147 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -3.6
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4