3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide

• ChemBase ID: 833001
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-28-16-14-21(15-17-28)31-24-13-12-20(18-25(24)30-2)26(29)27-23-11-7-6-10-22(23)19-8-4-3-5-9-19/h3-5,8-9,12-13,18,21-23H,6-7,10-11,14-17H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
• InChIKey: VQIGXWMYOIQTDK-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide
• IUPAC Traditional name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide
• Synonyms: 3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[(1R*,2S*)-2-phenylcyclohexyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2268251
• LogD (pH = 7.4): 2.9863613
• Log P: 4.057073
• Molar Refractivity: 123.9914 cm^3
• Polarizability: 48.12002 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -5.62
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5