4-(4-methoxyphenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 723727
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)[C@H]1NCCC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C17H24N2O3/c1-21-13-4-6-14(7-5-13)22-15-8-11-19(12-9-15)17(20)16-3-2-10-18-16/h4-7,15-16,18H,2-3,8-12H2,1H3/t16-/m0/s1
• InChIKey: KLPFMZGXINLMRX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-(4-methoxyphenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• Synonyms: 4-(4-methoxyphenoxy)-1-L-prolylpiperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 33.21681 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1691642
• LogD (pH = 7.4): -1.320484
• Log P: 1.0378081
• Molar Refractivity: 84.1273 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.79