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

• ChemBase ID: 331758
• Molecular Formular: C29H38N4O2
• Molecular Mass: 474.63762
• Monoisotopic Mass: 474.29947648
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-22-27(21-32(3)30-22)20-31(2)28(18-23-8-6-5-7-9-23)25-14-16-33(17-15-25)19-24-10-12-26(13-11-24)29(34)35-4/h5-13,21,25,28H,14-20H2,1-4H3
• InChIKey: UPHTUJGZOKEGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6900606
• LogD (pH = 7.4): 1.1564608
• Log P: 4.762131
• Molar Refractivity: 154.0404 cm^3
• Polarizability: 54.941086 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.62
• LOG S: -4.0
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9