3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 359746
• Molecular Formular: C18H30ClN5O2
• Molecular Mass: 383.9161
• Monoisotopic Mass: 383.20880291
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(cn(n1)C)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H30ClN5O2/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)4-3-11-25)18(26)17-15(19)13-22(2)20-17/h13-14,16,25H,3-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: CRYYSRXWTGMNNZ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5946558
• LogD (pH = 7.4): -0.9185915
• Log P: 0.49470127
• Molar Refractivity: 115.3143 cm^3
• Polarizability: 39.848232 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.33
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5