2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine

• ChemBase ID: 591346
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)c2cnc(N3CC(OCC3)(CC)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N1CCOC(C1)(CC)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-21(5-2)16-24(11-12-27-21)19-9-8-18(13-22-19)20(25)23-10-6-7-17(14-23)15-26-3/h8-9,13,17H,4-7,10-12,14-16H2,1-3H3
• InChIKey: KDGMLZRLOCODRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC Traditional name: 2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• Synonyms: 2,2-diethyl-4-(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.66461
• LogD (pH = 7.4): 2.742018
• Log P: 2.7431068
• Molar Refractivity: 107.8892 cm^3
• Polarizability: 40.959354 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6