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

• ChemBase ID: 355874
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(c(OCC)ccc3)O)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-5-36-27-13-9-12-24(28(27)34)20-33-16-14-23(15-17-33)25(19-22-10-7-6-8-11-22)31(3)29(35)26-18-21(2)30-32(26)4/h6-13,18,23,25,34H,5,14-17,19-20H2,1-4H3
• InChIKey: LOLCGGOFSLDMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.368984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7480925
• LogD (pH = 7.4): 2.325952
• Log P: 3.1964614
• Molar Refractivity: 155.4144 cm^3
• Polarizability: 55.021236 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -5.67
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7