N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 495402
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3c(onc3C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)Cc1c(C)noc1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-18-22(19(2)34-28-18)17-25(32)31-14-10-21(11-15-31)24(16-20-8-6-5-7-9-20)30(4)26(33)23-12-13-29(3)27-23/h5-9,12-13,21,24H,10-11,14-17H2,1-4H3
• InChIKey: DTBNQJKAVNKZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4019191
• LogD (pH = 7.4): 2.4019673
• Log P: 2.401968
• Molar Refractivity: 142.9444 cm^3
• Polarizability: 49.34638 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -4.63
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 7