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

• ChemBase ID: 377144
• Molecular Formular: C26H31ClN4O2
• Molecular Mass: 467.00294
• Monoisotopic Mass: 466.21355393
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)Cl)O)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H31ClN4O2/c1-29-13-12-23(28-29)26(33)30(2)24(16-19-6-4-3-5-7-19)20-10-14-31(15-11-20)18-21-17-22(27)8-9-25(21)32/h3-9,12-13,17,20,24,32H,10-11,14-16,18H2,1-2H3
• InChIKey: NDOSNVVMILEAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.87
• LOG S: -5.37
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 144.1664 cm^3
• Polarizability: 50.757904 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.705531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8163458
• LogD (pH = 7.4): 3.4329174
• Log P: 3.711188