(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 487138
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(c(OC(C)C)cc2)CO)O)CC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H36N4O3/c1-19(2)32-24-7-6-20(15-21(24)18-30)16-27-10-8-22(23(31)17-27)28-11-13-29(14-12-28)25-5-3-4-9-26-25/h3-7,9,15,19,22-23,30-31H,8,10-14,16-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: UCYPTMAMDMYTHH-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4359874
• LogD (pH = 7.4): 1.0936731
• Log P: 2.214541
• Molar Refractivity: 128.3006 cm^3
• Polarizability: 49.4469 Å^3
• Polar Surface Area: 72.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -3.17
• Polar Surface Area: 72.3 Å^2
• Rotatable Bonds: 6