4-(4-methylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 511289
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c1-27-16-18-29(19-17-27)24-11-9-22(10-12-24)25(30)26-23-8-5-14-28(20-23)15-13-21-6-3-2-4-7-21/h2-4,6-7,9-12,23H,5,8,13-20H2,1H3,(H,26,30)
• InChIKey: ASKRDMROASVETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 4-(4-methyl-1-piperazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5196192
• LogD (pH = 7.4): 1.9691507
• Log P: 3.500069
• Molar Refractivity: 125.1097 cm^3
• Polarizability: 47.532635 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.23
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6