N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 521231
• Molecular Formular: C29H38N4O2
• Molecular Mass: 474.63762
• Monoisotopic Mass: 474.29947648
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(OCC)cccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-5-35-28-14-10-9-13-25(28)21-33-17-15-24(16-18-33)26(20-23-11-7-6-8-12-23)31(3)29(34)27-19-22(2)30-32(27)4/h6-14,19,24,26H,5,15-18,20-21H2,1-4H3
• InChIKey: OVXCRYCKYREKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4804143
• LogD (pH = 7.4): 3.2495737
• Log P: 4.234388
• Molar Refractivity: 153.4335 cm^3
• Polarizability: 54.425545 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.29
• LOG S: -5.27
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7