1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 675972
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H34N4O2/c1-23-12-14-24(15-13-23)20-9-11-25(17-18(20)5-4-16-26)21(27)8-7-19-6-2-3-10-22-19/h2-3,6,10,18,20,26H,4-5,7-9,11-17H2,1H3/t18-,20+/m1/s1
• InChIKey: RHULXLJEPDQLCL-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.039172
• LogD (pH = 7.4): -1.3567789
• Log P: 0.1579238
• Molar Refractivity: 108.0498 cm^3
• Polarizability: 42.316845 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -1.66
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7