2-(morpholin-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 420222
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: C(=O)(N1CCC(c2nc(ncc2)c2ccccc2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c32-26(24(22-7-4-11-27-19-22)30-15-17-33-18-16-30)31-13-9-20(10-14-31)23-8-12-28-25(29-23)21-5-2-1-3-6-21/h1-8,11-12,19-20,24H,9-10,13-18H2
• InChIKey: OZHAQTUFWUHKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 4-[2-oxo-2-[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]-1-(3-pyridinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4163523
• LogD (pH = 7.4): 2.597746
• Log P: 2.60061
• Molar Refractivity: 137.4269 cm^3
• Polarizability: 49.734287 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -2.42
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5