N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 414120
• Molecular Formular: C29H37N5O2
• Molecular Mass: 487.63638
• Monoisotopic Mass: 487.29472545
• SMILES: n1(c(CN2CCC(C(N(C(=O)C3CCOCC3)C)Cc3ccccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C29H37N5O2/c1-32(28(35)25-12-19-36-20-13-25)27(21-23-7-3-2-4-8-23)24-10-17-33(18-11-24)22-26-9-5-16-34(26)29-30-14-6-15-31-29/h2-9,14-16,24-25,27H,10-13,17-22H2,1H3
• InChIKey: ZJLHKKBEBPAFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• Synonyms: N-methyl-N-[2-phenyl-1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0791647
• LogD (pH = 7.4): 2.8526366
• Log P: 3.7596464
• Molar Refractivity: 153.1697 cm^3
• Polarizability: 55.04461 Å^3
• Polar Surface Area: 63.49 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: 1.95
• LOG S: -3.51
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8