2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 698073
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc(ccc1C#N)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C22H35N5O/c1-17(2)20-7-6-18(15-23)22(24-20)27-9-8-21(19(16-27)5-4-14-28)26-12-10-25(3)11-13-26/h6-7,17,19,21,28H,4-5,8-14,16H2,1-3H3/t19-,21+/m1/s1
• InChIKey: DCFHIOOUYQQFJQ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6460958
• LogD (pH = 7.4): 1.0002975
• Log P: 2.4947712
• Molar Refractivity: 115.206 cm^3
• Polarizability: 44.006725 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.44
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6