N-[3-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide

• ChemBase ID: 726193
• Molecular Formular: C27H40N4O2S
• Molecular Mass: 484.6971
• Monoisotopic Mass: 484.28719754
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NCC(N3CCCCCC3)c3ccccc3)CC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C27H40N4O2S/c1-2-34(32,33)29-25-13-10-14-26(21-25)30-19-15-24(16-20-30)28-22-27(23-11-6-5-7-12-23)31-17-8-3-4-9-18-31/h5-7,10-14,21,24,27-29H,2-4,8-9,15-20,22H2,1H3
• InChIKey: JIAOVKJJCCBATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)phenyl]ethanesulfonamide
• Synonyms: N-[3-(4-{[2-(1-azepanyl)-2-phenylethyl]amino}-1-piperidinyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0720931
• LogD (pH = 7.4): 1.17005
• Log P: 3.3335261
• Molar Refractivity: 141.2435 cm^3
• Polarizability: 55.59049 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.76
• LOG S: -3.73
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7