N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 773462
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H26N4O3/c1-15(26)22-18-5-3-6-19(13-18)24-21(28)23-17-8-10-25(11-9-17)14-16-4-2-7-20(27)12-16/h2-7,12-13,17,27H,8-11,14H2,1H3,(H,22,26)(H2,23,24,28)
• InChIKey: KTXHKMUVXIDFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• Synonyms: N-{3-[({[1-(3-hydroxybenzyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.436213
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.61483485
• LogD (pH = 7.4): 1.1350689
• Log P: 1.607111
• Molar Refractivity: 111.402 cm^3
• Polarizability: 41.4254 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.81
• LOG S: -2.95
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 5