N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide

• ChemBase ID: 405058
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N(C(=O)C(C)C)(C(C1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)C(C)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H36N2O3/c1-19(2)26(30)27(3)24(16-20-8-6-5-7-9-20)21-12-14-28(15-13-21)18-22-17-23(31-4)10-11-25(22)29/h5-11,17,19,21,24,29H,12-16,18H2,1-4H3
• InChIKey: CYOSHUDXGPHTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• IUPAC Traditional name: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• Synonyms: N-{1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.547392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3006537
• LogD (pH = 7.4): 2.89163
• Log P: 3.8582644
• Molar Refractivity: 125.8243 cm^3
• Polarizability: 48.996544 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -3.5
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6