1-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonyl]azocane

• ChemBase ID: 325673
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCCCCCC1)c1cc(C(=O)N2CC(NCC2)C)ccc1
• Canonical SMILES: CC1NCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-16-15-21(13-10-20-16)19(23)17-8-7-9-18(14-17)26(24,25)22-11-5-3-2-4-6-12-22/h7-9,14,16,20H,2-6,10-13,15H2,1H3
• InChIKey: FVMFULBWZBDKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonyl]azocane
• IUPAC Traditional name: 1-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonyl]azocane
• Synonyms: 1-({3-[(3-methylpiperazin-1-yl)carbonyl]phenyl}sulfonyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40533045
• LogD (pH = 7.4): 1.3203249
• Log P: 1.9447713
• Molar Refractivity: 103.3993 cm^3
• Polarizability: 40.61026 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.68
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2