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

• ChemBase ID: 441146
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: C(=O)(Nc1ccc(N2CCC(NC(COC)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COCC(NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H28ClN3O2/c1-16(15-28-2)24-20-10-12-26(13-11-20)21-8-6-19(7-9-21)25-22(27)17-4-3-5-18(23)14-17/h3-9,14,16,20,24H,10-13,15H2,1-2H3,(H,25,27)
• InChIKey: UYZYVQYVRAEGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5778858
• LogD (pH = 7.4): 1.4278939
• Log P: 3.790577
• Molar Refractivity: 116.4436 cm^3
• Polarizability: 44.00152 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -5.34
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6