3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 459784
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O/c1-15-13-19-22(14-15)12-7-18(23)21-10-5-17(6-11-21)16(2)20-8-3-4-9-20/h13-14,16-17H,3-12H2,1-2H3
• InChIKey: CLNVOBQODDXABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9081143
• LogD (pH = 7.4): -1.3724632
• Log P: 1.5797122
• Molar Refractivity: 104.6311 cm^3
• Polarizability: 35.958202 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.32
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5