2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 769762
• Molecular Formular: C29H36N6O
• Molecular Mass: 484.63574
• Monoisotopic Mass: 484.2950598
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCN(c4ncccn4)CCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C29H36N6O/c1-22-5-10-27(23(2)21-22)28(36)32-24-6-8-25(9-7-24)34-17-11-26(12-18-34)33-15-4-16-35(20-19-33)29-30-13-3-14-31-29/h3,5-10,13-14,21,26H,4,11-12,15-20H2,1-2H3,(H,32,36)
• InChIKey: PLGQBMIOTNALLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2,4-dimethyl-N-(4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5986367
• LogD (pH = 7.4): 3.21528
• Log P: 4.7802987
• Molar Refractivity: 149.5779 cm^3
• Polarizability: 55.04158 Å^3
• Polar Surface Area: 64.6 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: 3.63
• LOG S: -7.12
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5