1-(3-phenylpropyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 863521
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: S(=O)(=O)(N1CCN(CCC1)CCCc1ccccc1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c23-25(24,21-14-5-2-6-15-21)22-16-8-13-20(17-18-22)12-7-11-19-9-3-1-4-10-19/h1,3-4,9-10H,2,5-8,11-18H2
• InChIKey: XNDJLTOBSPFGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25750256
• LogD (pH = 7.4): 1.4935323
• Log P: 2.1185489
• Molar Refractivity: 103.4545 cm^3
• Polarizability: 41.096245 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -2.66
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4