3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 860377
• Molecular Formular: C24H34ClN5O
• Molecular Mass: 444.01266
• Monoisotopic Mass: 443.24518841
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H34ClN5O/c1-19-22(24(25)27(2)26-19)18-28-12-10-20(11-13-28)8-9-23(31)30-16-14-29(15-17-30)21-6-4-3-5-7-21/h3-7,20H,8-18H2,1-2H3
• InChIKey: FWCCTCVWZVSZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52301025
• LogD (pH = 7.4): 2.273188
• Log P: 2.8778582
• Molar Refractivity: 138.6237 cm^3
• Polarizability: 48.513336 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -4.72
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6