N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 849974
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCc1ccccc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H34N2O3/c1-19(8-9-20-6-4-3-5-7-20)28-16-14-22(15-17-28)31-25-18-23(30-2)12-13-24(25)26(29)27-21-10-11-21/h3-7,12-13,18-19,21-22H,8-11,14-17H2,1-2H3,(H,27,29)
• InChIKey: HLNVJHTZFDIITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-{[1-(1-methyl-3-phenylpropyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8039595
• LogD (pH = 7.4): 2.2844367
• Log P: 4.0988684
• Molar Refractivity: 124.0092 cm^3
• Polarizability: 48.04475 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: 4.05
• LOG S: -5.27
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8