N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 333107
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-25-15-18-12-17(5-9-20(18)26-2)14-23-11-3-4-16(13-23)6-10-21(24)22-19-7-8-19/h5,9,12,16,19H,3-4,6-8,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: MVURWCRPZNXEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6096417
• LogD (pH = 7.4): 1.1339755
• Log P: 2.2992806
• Molar Refractivity: 104.0421 cm^3
• Polarizability: 40.586746 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7