4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 777673
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCN(C1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(26)16-6-4-15(5-7-16)17-8-11-24(13-17)19-12-18(21-14-22-19)23-9-2-1-3-10-23/h4-7,12,14,17H,1-3,8-11,13H2,(H,25,26)
• InChIKey: RNLYTBLOEYWBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-{1-[6-(1-piperidinyl)-4-pyrimidinyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.78

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.194816
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7644643
• LogD (pH = 7.4): 1.2065324
• Log P: 1.7277337
• Molar Refractivity: 103.7123 cm^3
• Polarizability: 37.769993 Å^3
• Polar Surface Area: 69.56 Å^2