({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 566482
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O/c1-29(20-24-18-27-28-26(24)23-6-4-3-5-7-23)19-22-13-16-30(17-14-22)15-12-21-8-10-25(31-2)11-9-21/h3-11,18,22H,12-17,19-20H2,1-2H3,(H,27,28)
• InChIKey: RQVSSKFWSZDDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• Synonyms: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9560287
• LogD (pH = 7.4): 0.7761898
• Log P: 4.5947723
• Molar Refractivity: 129.1522 cm^3
• Polarizability: 50.9445 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -3.58
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8