1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 517935
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-18-5-2-7-20(15-18)26-17-19-6-3-10-23(16-19)21(24)8-4-9-22-11-13-25-14-12-22/h2,5,7,15,19H,3-4,6,8-14,16-17H2,1H3
• InChIKey: RDXLYQVGMWJYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• Synonyms: 4-(4-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-4-oxobutyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5852863
• LogD (pH = 7.4): 2.072582
• Log P: 2.283526
• Molar Refractivity: 103.9618 cm^3
• Polarizability: 40.520634 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: 2.7
• LOG S: -4.13
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7