1-(4-methylpiperidin-1-yl)-3-{[1-(1H-pyrazol-1-yl)propan-2-yl]amino}propan-1-one

• ChemBase ID: 405615
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: N1(C(=O)CCNC(Cn2nccc2)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(Cn1cccn1)C
• InChI: InChI=1S/C15H26N4O/c1-13-5-10-18(11-6-13)15(20)4-8-16-14(2)12-19-9-3-7-17-19/h3,7,9,13-14,16H,4-6,8,10-12H2,1-2H3
• InChIKey: CCMSCFJYNOGTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperidin-1-yl)-3-{[1-(1H-pyrazol-1-yl)propan-2-yl]amino}propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperidin-1-yl)-3-{[1-(pyrazol-1-yl)propan-2-yl]amino}propan-1-one
• Synonyms: 3-(4-methylpiperidin-1-yl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.179057
• LogD (pH = 7.4): -0.8942566
• Log P: 0.9460683
• Molar Refractivity: 91.1948 cm^3
• Polarizability: 31.15995 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6