N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 329051
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)Cc1ccn[nH]1
• InChI: InChI=1S/C25H30N4O2/c1-28(19-22-10-14-26-27-22)25(30)21-8-5-9-24(18-21)31-23-12-16-29(17-13-23)15-11-20-6-3-2-4-7-20/h2-10,14,18,23H,11-13,15-17,19H2,1H3,(H,26,27)
• InChIKey: FGNLUCABSFQRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: N-methyl-3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0035558855
• LogD (pH = 7.4): 1.6727215
• Log P: 3.1021657
• Molar Refractivity: 124.3892 cm^3
• Polarizability: 47.127884 Å^3
• Polar Surface Area: 61.46 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: 3.1
• LOG S: -5.04
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8