2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 853755
• Molecular Formular: C31H39N5O
• Molecular Mass: 497.67426
• Monoisotopic Mass: 497.31546089
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCN(Cc4ncccc4C)CC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C31H39N5O/c1-23-6-11-29(25(3)21-23)31(37)33-26-7-9-27(10-8-26)35-15-12-28(13-16-35)36-19-17-34(18-20-36)22-30-24(2)5-4-14-32-30/h4-11,14,21,28H,12-13,15-20,22H2,1-3H3,(H,33,37)
• InChIKey: PUARZFSXQLCDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-[4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2,4-dimethyl-N-[4-(4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2387798
• LogD (pH = 7.4): 4.0211563
• Log P: 5.175637
• Molar Refractivity: 154.5784 cm^3
• Polarizability: 58.106552 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 14.943506
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.66
• LOG S: -6.21
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1