3-chloro-N-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 401980
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(C)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H28ClN3O/c1-16(2)15-24-19-10-12-26(13-11-19)21-8-6-20(7-9-21)25-22(27)17-4-3-5-18(23)14-17/h3-9,14,16,19,24H,10-13,15H2,1-2H3,(H,25,27)
• InChIKey: QJZHPWCIKGYODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 3-chloro-N-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 3-chloro-N-{4-[4-(isobutylamino)-1-piperidinyl]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9916725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4227704
• LogD (pH = 7.4): 1.6952045
• Log P: 4.6652803
• Molar Refractivity: 114.7255 cm^3
• Polarizability: 43.311974 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.54
• LOG S: -5.71
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5