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

• ChemBase ID: 321495
• Molecular Formular: C22H33ClN4
• Molecular Mass: 388.97722
• Monoisotopic Mass: 388.23937476
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H33ClN4/c1-18(2)27-17-21(13-24-27)15-25(3)14-20-5-4-11-26(16-20)12-10-19-6-8-22(23)9-7-19/h6-9,13,17-18,20H,4-5,10-12,14-16H2,1-3H3
• InChIKey: SCOTUYMYTMKCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8417508
• LogD (pH = 7.4): 1.762906
• Log P: 4.262028
• Molar Refractivity: 127.0142 cm^3
• Polarizability: 44.70079 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.22
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7