N-cyclopropyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxamide

• ChemBase ID: 544158
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)OCCc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H29N3O2/c27-23(25-20-8-9-20)22-17-26(14-13-24-22)16-19-6-10-21(11-7-19)28-15-12-18-4-2-1-3-5-18/h1-7,10-11,20,22,24H,8-9,12-17H2,(H,25,27)
• InChIKey: QPIFOENMFHJJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-[4-(2-phenylethoxy)benzyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.221494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16672583
• LogD (pH = 7.4): 1.9250146
• Log P: 2.8064148
• Molar Refractivity: 110.9469 cm^3
• Polarizability: 43.59029 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.12
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8