N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 498977
• Molecular Formular: C24H31N5
• Molecular Mass: 389.53644
• Monoisotopic Mass: 389.25794602
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C24H31N5/c1-18-4-5-21(14-19(18)2)24-22(15-26-27-24)17-29(16-20-6-10-25-11-7-20)23-8-12-28(3)13-9-23/h4-7,10-11,14-15,23H,8-9,12-13,16-17H2,1-3H3,(H,26,27)
• InChIKey: DDIJMDXOXHYUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87562597
• LogD (pH = 7.4): 1.7336769
• Log P: 3.812352
• Molar Refractivity: 121.0415 cm^3
• Polarizability: 47.444168 Å^3
• Polar Surface Area: 48.05 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: 3.15
• LOG S: -2.41
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6