1-(4-benzylpiperazin-1-yl)-3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 384670
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N1(C(=O)CCC2CN(Cc3c(C)cccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C27H37N3O/c1-23-8-5-6-12-26(23)22-29-15-7-11-25(21-29)13-14-27(31)30-18-16-28(17-19-30)20-24-9-3-2-4-10-24/h2-6,8-10,12,25H,7,11,13-22H2,1H3
• InChIKey: YQENGNNQUJNFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(2-methylbenzyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2670612
• Log P: 4.4243007
• Molar Refractivity: 129.4012 cm^3
• Polarizability: 50.32035 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5402521

供应商提供(Chembridge)

• Log P: 4.91
• LOG S: -3.11
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0