N-(3-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 330571
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(OC)ccc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C31H30N4O3/c1-37-28-10-5-9-27(20-28)34-30(36)22-38-29-12-11-25(31-32-15-6-16-33-31)19-26(29)21-35-17-13-24(14-18-35)23-7-3-2-4-8-23/h2-13,15-16,19-20H,14,17-18,21-22H2,1H3,(H,34,36)
• InChIKey: QUTDNVCNAJOTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-(3-methoxyphenyl)-2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7896981
• LogD (pH = 7.4): 4.56442
• Log P: 5.2643266
• Molar Refractivity: 161.446 cm^3
• Polarizability: 57.772793 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.84
• LOG S: -6.31
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8