2-methoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 469237
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)COC)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N4O2/c1-22-12-15(21)20-10-5-14(11-20)13-3-8-19(9-4-13)16-17-6-2-7-18-16/h2,6-7,13-14H,3-5,8-12H2,1H3
• InChIKey: VHKWRSZRCGWWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-{4-[1-(methoxyacetyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.834436
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6325478
• LogD (pH = 7.4): 0.63477147
• Log P: 0.6347999
• Molar Refractivity: 85.5086 cm^3
• Polarizability: 32.239605 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.29
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3