N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 430520
• Molecular Formular: C26H34N6O2
• Molecular Mass: 462.58716
• Monoisotopic Mass: 462.27432436
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)CCn1ccc(n1)C)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C26H34N6O2/c1-21-9-17-31(28-21)18-12-25(33)30-15-10-23(11-16-30)24(19-22-7-4-3-5-8-22)29(2)26(34)20-32-14-6-13-27-32/h3-9,13-14,17,23-24H,10-12,15-16,18-20H2,1-2H3
• InChIKey: IDEWYPMVIQFUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7763318
• LogD (pH = 7.4): 1.7775041
• Log P: 1.7775191
• Molar Refractivity: 153.9329 cm^3
• Polarizability: 50.52442 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -4.22
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 9