1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 580718
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: n1n(c(cc1C)C)CCCN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C27H34N4O2/c1-20-18-21(2)31(29-20)15-7-14-30-16-12-22(13-17-30)27(32)28-26-11-5-4-10-25(26)23-8-6-9-24(19-23)33-3/h4-6,8-11,18-19,22H,7,12-17H2,1-3H3,(H,28,32)
• InChIKey: WMJJSXROFHLGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5124259
• LogD (pH = 7.4): 1.9968284
• Log P: 3.8076084
• Molar Refractivity: 145.8457 cm^3
• Polarizability: 52.238388 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -6.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7