(3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol

• ChemBase ID: 314194
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(C#Cc3cncnc3)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C23H29N5O/c1-26-10-12-28(13-11-26)22-8-9-27(17-23(22)29)16-20-5-2-19(3-6-20)4-7-21-14-24-18-25-15-21/h2-3,5-6,14-15,18,22-23,29H,8-13,16-17H2,1H3/t22-,23-/m1/s1
• InChIKey: BMPFLMYEMZGSAT-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2232485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7666807
• LogD (pH = 7.4): -0.43738988
• Log P: 1.2958326
• Molar Refractivity: 111.6999 cm^3
• Polarizability: 44.70575 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -1.14
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5