3-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 573268
• Molecular Formular: C26H36N4O
• Molecular Mass: 420.59024
• Monoisotopic Mass: 420.28891179
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C26H36N4O/c1-21-8-9-24(18-22(21)2)20-28-13-5-6-23(19-28)10-11-26(31)30-16-14-29(15-17-30)25-7-3-4-12-27-25/h3-4,7-9,12,18,23H,5-6,10-11,13-17,19-20H2,1-2H3
• InChIKey: LYTVLXQXRIKCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[1-(3,4-dimethylbenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32950515
• LogD (pH = 7.4): 2.6505556
• Log P: 4.4811544
• Molar Refractivity: 128.4849 cm^3
• Polarizability: 48.92408 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -5.11
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6