1-(2-methoxyphenyl)-4-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 397382
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: n1[nH]c(cc1CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H35N5O/c1-18(2)21-15-19(24-25-21)16-26-10-6-7-20(17-26)27-11-13-28(14-12-27)22-8-4-5-9-23(22)29-3/h4-5,8-9,15,18,20H,6-7,10-14,16-17H2,1-3H3,(H,24,25)
• InChIKey: RRLKGRFPJIGWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.830095
• LogD (pH = 7.4): 2.6238487
• Log P: 3.4521327
• Molar Refractivity: 120.1533 cm^3
• Polarizability: 45.85093 Å^3
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.75
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 4