N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 657932
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCC(CO)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCC(CO)(C)C
• InChI: InChI=1S/C25H35N3O3/c1-25(2,18-29)17-26-20-12-14-28(15-13-20)22-8-6-21(7-9-22)27-24(30)16-19-4-10-23(31-3)11-5-19/h4-11,20,26,29H,12-18H2,1-3H3,(H,27,30)
• InChIKey: JNBRVJJFCJGFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• Synonyms: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-piperidinyl}phenyl)-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944406
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24941066
• LogD (pH = 7.4): 0.36948496
• Log P: 2.9809597
• Molar Refractivity: 126.6081 cm^3
• Polarizability: 48.291225 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.76
• LOG S: -4.69
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 8