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

• ChemBase ID: 608452
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: N1(C(=O)CCn2nccc2C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C23H33N5O2/c1-19-9-11-24-28(19)13-10-23(29)27-12-5-6-20(18-27)25-14-16-26(17-15-25)21-7-3-4-8-22(21)30-2/h3-4,7-9,11,20H,5-6,10,12-18H2,1-2H3
• InChIKey: HUWQDLSRZYSHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08835516
• LogD (pH = 7.4): 1.7000942
• Log P: 2.0208504
• Molar Refractivity: 130.7528 cm^3
• Polarizability: 45.52872 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.34
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5