3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol

• ChemBase ID: 864624
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(ncc(C(=O)N2CCC(c3cc(O)ccc3)CC2)cn1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-18-5-3-4-16(12-18)15-6-10-23(11-7-15)19(26)17-13-21-20(22-14-17)24-8-1-2-9-24/h3-5,12-15,25H,1-2,6-11H2
• InChIKey: BTUXOTMJSYCVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• IUPAC Traditional name: 3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• Synonyms: 3-{1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5078757
• LogD (pH = 7.4): 2.5041883
• Log P: 2.5079792
• Molar Refractivity: 102.2762 cm^3
• Polarizability: 37.832863 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.96
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3