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

• ChemBase ID: 830463
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(OC4CCCC4)cccc3)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C26H36N4O2/c31-24-20-28(19-21-7-1-4-10-25(21)32-22-8-2-3-9-22)14-12-23(24)29-15-17-30(18-16-29)26-11-5-6-13-27-26/h1,4-7,10-11,13,22-24,31H,2-3,8-9,12,14-20H2/t23-,24-/m1/s1
• InChIKey: YYDBYCAMTACRCQ-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223229
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.008583718
• LogD (pH = 7.4): 2.4931235
• Log P: 3.5632095
• Molar Refractivity: 128.7305 cm^3
• Polarizability: 49.953518 Å^3
• Polar Surface Area: 52.07 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: 3.35
• LOG S: -3.64
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 6