N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 422697
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3ccccc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-29-15-14-24(28-29)27(33)30(2)25(19-20-8-7-11-23(18-20)34-3)21-12-16-31(17-13-21)26(32)22-9-5-4-6-10-22/h4-11,14-15,18,21,25H,12-13,16-17,19H2,1-3H3
• InChIKey: BDBFXDPKUXPBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-[1-(1-benzoyl-4-piperidinyl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5686529
• LogD (pH = 7.4): 3.5686543
• Log P: 3.5686543
• Molar Refractivity: 144.173 cm^3
• Polarizability: 50.281803 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -5.03
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6