2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase ID: 571838
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(ncc(CN2CCC(C(Cc3ccccc3)O)CC2)cn1)N1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(nc1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-21(14-18-6-2-1-3-7-18)20-8-12-25(13-9-20)17-19-15-23-22(24-16-19)26-10-4-5-11-26/h1-3,6-7,15-16,20-21,27H,4-5,8-14,17H2
• InChIKey: ZFTNBWBHAJOLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethanol
• Synonyms: 2-phenyl-1-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7788089
• LogD (pH = 7.4): 2.504651
• Log P: 3.0353212
• Molar Refractivity: 110.7607 cm^3
• Polarizability: 41.98439 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.22
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6