4-[3-(piperidin-4-ylmethyl)benzoyl]-3-propylmorpholine

• ChemBase ID: 829866
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(N1C(COCC1)CCC)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCCC1COCCN1C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-4-19-15-24-12-11-22(19)20(23)18-6-3-5-17(14-18)13-16-7-9-21-10-8-16/h3,5-6,14,16,19,21H,2,4,7-13,15H2,1H3
• InChIKey: HWIGKXMXPVAGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(piperidin-4-ylmethyl)benzoyl]-3-propylmorpholine
• IUPAC Traditional name: 4-[3-(piperidin-4-ylmethyl)benzoyl]-3-propylmorpholine
• Synonyms: 4-[3-(4-piperidinylmethyl)benzoyl]-3-propylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24552897
• LogD (pH = 7.4): 0.21138106
• Log P: 2.9860375
• Molar Refractivity: 97.5701 cm^3
• Polarizability: 37.783905 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5