2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine

• ChemBase ID: 720251
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O/c29-24(20-16-26-23(27-17-20)19-12-13-19)28-15-7-14-25(18-28,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,16-17,19H,7,12-15,18H2
• InChIKey: HWKSNYQXHIZPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine
• Synonyms: 2-cyclopropyl-5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.443421
• LogD (pH = 7.4): 4.4434276
• Log P: 4.4434276
• Molar Refractivity: 125.3138 cm^3
• Polarizability: 43.77127 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -5.56
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4