[(4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase ID: 314574
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C22H32N4/c1-24(2)15-17-7-9-18(10-8-17)21-6-4-5-13-26(21)16-20-14-23-25(3)22(20)19-11-12-19/h7-10,14,19,21H,4-6,11-13,15-16H2,1-3H3
• InChIKey: YZYGPNUYSMWRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC Traditional name: [(4-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• Synonyms: (4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.517021
• LogD (pH = 7.4): 0.84052956
• Log P: 3.5418363
• Molar Refractivity: 120.8147 cm^3
• Polarizability: 42.1304 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.28
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6