3-(3-methoxyphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 859816
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-20-7-4-5-18(17-20)8-9-21(24)23-11-3-2-6-19(23)10-12-22-13-15-26-16-14-22/h4-5,7,17,19H,2-3,6,8-16H2,1H3
• InChIKey: QIYIHGNEJIKDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 4-(2-{1-[3-(3-methoxyphenyl)propanoyl]-2-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69242424
• LogD (pH = 7.4): 2.1284137
• Log P: 2.308538
• Molar Refractivity: 103.8166 cm^3
• Polarizability: 40.59527 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -4.02
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7