(3R,4R)-1-[3-(1H-pyrazol-1-yl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 713530
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)CCCn2nccc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CCCn2cccn2)CC[C@H]1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H30N6O/c27-19-17-23(9-4-11-26-10-3-8-22-26)12-6-18(19)24-13-15-25(16-14-24)20-5-1-2-7-21-20/h1-3,5,7-8,10,18-19,27H,4,6,9,11-17H2/t18-,19-/m1/s1
• InChIKey: LYUICBSRNHNQQL-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[3-(1H-pyrazol-1-yl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[3-(pyrazol-1-yl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(1H-pyrazol-1-yl)propyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223948
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3602526
• LogD (pH = 7.4): -0.86976093
• Log P: 0.93124646
• Molar Refractivity: 119.0993 cm^3
• Polarizability: 41.20552 Å^3
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -2.52
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 6