1-[(2S)-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 843033
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H](C(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-16(27)26-13-5-8-20(26)22(28)25-14-10-17(11-15-25)19-9-12-23-21(24-19)18-6-3-2-4-7-18/h2-4,6-7,9,12,17,20H,5,8,10-11,13-15H2,1H3/t20-/m0/s1
• InChIKey: OERJHHCZAFZADL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• Synonyms: 4-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0892339
• LogD (pH = 7.4): 2.0892775
• Log P: 2.0892782
• Molar Refractivity: 117.7089 cm^3
• Polarizability: 41.86942 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -3.28
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3