methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase ID: 378071
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-25-18(24)22-8-6-21(7-9-22)17(23)19-16-4-2-15(3-5-16)14-20-10-12-26-13-11-20/h2-5H,6-14H2,1H3,(H,19,23)
• InChIKey: HHAFHPUGTZQSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}piperazine-1-carboxylate
• Synonyms: methyl 4-({[4-(morpholin-4-ylmethyl)phenyl]amino}carbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3911495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6138125
• LogD (pH = 7.4): 0.6357217
• Log P: 0.7409642
• Molar Refractivity: 98.9532 cm^3
• Polarizability: 37.460335 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.52
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4