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

• ChemBase ID: 411031
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H34N4O/c1-3-10-24-16-19(17(2)21-24)15-22-13-8-18(9-14-22)6-7-20(25)23-11-4-5-12-23/h16,18H,3-15H2,1-2H3
• InChIKey: HBDALMFPSWPOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.904601
• LogD (pH = 7.4): 0.8070464
• Log P: 2.105691
• Molar Refractivity: 114.0828 cm^3
• Polarizability: 39.55528 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.12
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5