1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-4-(methoxymethyl)piperidine

• ChemBase ID: 581399
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: C(=O)(N1CCC(CC1)COC)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C23H36N2O4/c1-17(2)24-13-9-20(10-14-24)29-22-15-19(5-6-21(22)28-4)23(26)25-11-7-18(8-12-25)16-27-3/h5-6,15,17-18,20H,7-14,16H2,1-4H3
• InChIKey: GMTLTAAPZKOFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-4-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-4-(methoxymethyl)piperidine
• Synonyms: 1-isopropyl-4-(2-methoxy-5-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.99749124
• LogD (pH = 7.4): 0.61826265
• Log P: 2.1778717
• Molar Refractivity: 115.7682 cm^3
• Polarizability: 44.74087 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.07
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4