(3R,4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 747417
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3cnc(nc3)OC)CC2)O)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H28N6O2/c1-28-20-22-12-16(13-23-20)14-24-7-5-17(18(27)15-24)25-8-10-26(11-9-25)19-4-2-3-6-21-19/h2-4,6,12-13,17-18,27H,5,7-11,14-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JMSDDEJPNUZUOS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2-methoxy-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223223
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.1015778
• LogD (pH = 7.4): 0.10850326
• Log P: 0.9637833
• Molar Refractivity: 108.9276 cm^3
• Polarizability: 41.534473 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.46
• LOG S: -1.67
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4