N-(3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase ID: 332047
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C25H32N4O3/c1-19(30)26-21-8-5-7-20(17-21)25(31)29-12-6-9-22(18-29)27-13-15-28(16-14-27)23-10-3-4-11-24(23)32-2/h3-5,7-8,10-11,17,22H,6,9,12-16,18H2,1-2H3,(H,26,30)
• InChIKey: CHJNPCKROFAFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)acetamide
• Synonyms: N-[3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7816599
• LogD (pH = 7.4): 2.3227687
• Log P: 2.5737262
• Molar Refractivity: 128.0349 cm^3
• Polarizability: 47.93561 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -4.71
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4