1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 860666
• Molecular Formular: C23H39N5O2
• Molecular Mass: 417.58806
• Monoisotopic Mass: 417.31037551
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H39N5O2/c1-5-26-14-16-28(17-15-26)22(29)8-6-20-10-12-27(13-11-20)23(30)9-7-21-18(2)24-25(4)19(21)3/h20H,5-17H2,1-4H3
• InChIKey: XAMQPKLBNLLAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1-ethyl-4-(3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8246359
• LogD (pH = 7.4): 0.7378948
• Log P: 1.0053817
• Molar Refractivity: 132.1991 cm^3
• Polarizability: 46.21626 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.9
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6