2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 862257
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)CCC1)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H22ClN3O3/c18-12-3-5-13(6-4-12)24-14-7-10-20(11-8-14)16(22)15-2-1-9-21(15)17(19)23/h3-6,14-15H,1-2,7-11H2,(H2,19,23)
• InChIKey: PHMSWPOKNZTLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.52
• Polar Surface Area: 75.87 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.595481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0759207
• LogD (pH = 7.4): 1.0759207
• Log P: 1.0759207
• Molar Refractivity: 90.7115 cm^3
• Polarizability: 35.27984 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3