N-benzyl-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpiperidin-3-amine

• ChemBase ID: 709437
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-27(16-18-8-4-3-5-9-18)20-11-7-13-28(17-20)24(29)22-15-25-26-23(22)19-10-6-12-21(14-19)30-2/h3-6,8-10,12,14-15,20H,7,11,13,16-17H2,1-2H3,(H,25,26)
• InChIKey: CGLWRPHFKACCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60512066
• LogD (pH = 7.4): 2.2971854
• Log P: 3.5423172
• Molar Refractivity: 119.6875 cm^3
• Polarizability: 46.745983 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -3.88
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5