4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 346097
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H32N4O2/c1-14-8-15(2)22(19-14)7-5-6-18(24)21-11-16(10-20(3)4)9-17(12-21)13-23/h8,16-17,23H,5-7,9-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: OANYZXGBOFVMAH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• Synonyms: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.512256
• LogD (pH = 7.4): -2.2210119
• Log P: -0.12508133
• Molar Refractivity: 108.329 cm^3
• Polarizability: 37.229095 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.77
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7