2-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenoxy]pyrimidine

• ChemBase ID: 409088
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C(=O)(C1CN(Cc2ccc(Oc3ncccn3)cc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C26H29N3O3/c1-19(2)31-24-8-3-6-21(16-24)25(30)22-7-4-15-29(18-22)17-20-9-11-23(12-10-20)32-26-27-13-5-14-28-26/h3,5-6,8-14,16,19,22H,4,7,15,17-18H2,1-2H3
• InChIKey: BHAXNSOHSUVDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenoxy]pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• Synonyms: (3-isopropoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347065
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4099634
• LogD (pH = 7.4): 4.157996
• Log P: 4.769174
• Molar Refractivity: 125.1274 cm^3
• Polarizability: 48.408417 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.83
• LOG S: -4.12
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7