1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 847720
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CC1)N
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C22H35N3O3/c23-22(27)19-8-12-25(13-9-19)15-18-6-5-7-21(14-18)28-17-20(26)16-24-10-3-1-2-4-11-24/h5-7,14,19-20,26H,1-4,8-13,15-17H2,(H2,23,27)
• InChIKey: RUIJNYCNTGJWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.7063837
• Molar Refractivity: 111.9926 cm^3
• Polarizability: 43.888885 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.075107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.535871
• LogD (pH = 7.4): -1.3569484

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -3.94
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2