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

• ChemBase ID: 486753
• Molecular Formular: C20H29ClN4
• Molecular Mass: 360.92406
• Monoisotopic Mass: 360.20807463
• SMILES: c1(cn(nc1)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-23(14-19-12-22-24(2)15-19)13-18-4-3-10-25(16-18)11-9-17-5-7-20(21)8-6-17/h5-8,12,15,18H,3-4,9-11,13-14,16H2,1-2H3
• InChIKey: VVPPKPLAXZDAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6209096
• LogD (pH = 7.4): 0.9860158
• Log P: 3.4886453
• Molar Refractivity: 117.8468 cm^3
• Polarizability: 41.013367 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.28
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7