(2E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 408498
• Molecular Formular: C24H22ClN3O
• Molecular Mass: 403.90398
• Monoisotopic Mass: 403.14514002
• SMILES: n1c(nccc1C1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C24H22ClN3O/c25-21-9-6-18(7-10-21)8-11-23(29)28-16-13-19(14-17-28)22-12-15-26-24(27-22)20-4-2-1-3-5-20/h1-12,15,19H,13-14,16-17H2/b11-8+
• InChIKey: GBRARCRZSZKJSS-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 4-{1-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.336974
• LogD (pH = 7.4): 5.3370185
• Log P: 5.337019
• Molar Refractivity: 127.9434 cm^3
• Polarizability: 45.321083 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.65
• LOG S: -7.13
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4