N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 316290
• Molecular Formular: C29H32N6O2
• Molecular Mass: 496.60338
• Monoisotopic Mass: 496.25867429
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C29H32N6O2/c1-32(28(36)22-34-16-6-14-30-34)27(20-23-8-3-2-4-9-23)24-12-18-33(19-13-24)29(37)25-10-5-11-26(21-25)35-17-7-15-31-35/h2-11,14-17,21,24,27H,12-13,18-20,22H2,1H3
• InChIKey: KNZKLMVAEZIRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-(2-phenyl-1-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)-2-(pyrazol-1-yl)acetamide
• Synonyms: N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2465246
• LogD (pH = 7.4): 3.2466922
• Log P: 3.2466943
• Molar Refractivity: 155.2719 cm^3
• Polarizability: 55.13013 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.29
• LOG S: -5.72
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 8