2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-4-methoxyphenol

• ChemBase ID: 466430
• Molecular Formular: C28H38N4O2
• Molecular Mass: 462.62692
• Monoisotopic Mass: 462.29947648
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C28H38N4O2/c1-21-25(19-31(3)29-21)18-30(2)27(16-22-8-6-5-7-9-22)23-12-14-32(15-13-23)20-24-17-26(34-4)10-11-28(24)33/h5-11,17,19,23,27,33H,12-16,18,20H2,1-4H3
• InChIKey: KBVTWPSYJPGXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-4-methoxyphenol
• IUPAC Traditional name: 2-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-4-methoxyphenol
• Synonyms: 2-[(4-{1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.58685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4104784
• LogD (pH = 7.4): 0.24465199
• Log P: 3.1595993
• Molar Refractivity: 150.4592 cm^3
• Polarizability: 53.642765 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.03
• LOG S: -3.55
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8