1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 517666
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(ncc(CN2CC(CN3CCCC3)(O)CCC2)cn1)C1CCCCC1
• Canonical SMILES: OC1(CCCN(C1)Cc1cnc(nc1)C1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(16-24-10-4-5-11-24)9-6-12-25(17-21)15-18-13-22-20(23-14-18)19-7-2-1-3-8-19/h13-14,19,26H,1-12,15-17H2
• InChIKey: RFFNDHPMQUDWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.987684
• LogD (pH = 7.4): -0.12245947
• Log P: 2.3875546
• Molar Refractivity: 106.0448 cm^3
• Polarizability: 41.25359 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -2.71
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5