3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 548905
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-23(2)18(26)7-6-14-4-3-5-16(12-14)22-19(27)21-15-8-10-24(11-9-15)13-17(20)25/h3-5,12,15H,6-11,13H2,1-2H3,(H2,20,25)(H2,21,22,27)
• InChIKey: CFPYZJAUKYXOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-{3-[({[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5033045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.95346
• LogD (pH = 7.4): -0.61399657
• Log P: -0.47834
• Molar Refractivity: 105.3765 cm^3
• Polarizability: 39.834682 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.95
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 7