2-methoxy-N-(3-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 829527
• Molecular Formular: C28H34N6O2
• Molecular Mass: 486.60856
• Monoisotopic Mass: 486.27432436
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCN(c4ncccn4)CCC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H34N6O2/c1-36-26-10-3-2-9-25(26)27(35)31-22-7-4-8-24(21-22)33-17-11-23(12-18-33)32-15-6-16-34(20-19-32)28-29-13-5-14-30-28/h2-5,7-10,13-14,21,23H,6,11-12,15-20H2,1H3,(H,31,35)
• InChIKey: FXVCWNVZKBAZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(3-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2-methoxy-N-(3-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2-methoxy-N-(3-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982443
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.42312112
• LogD (pH = 7.4): 2.0442178
• Log P: 3.5957844
• Molar Refractivity: 145.9587 cm^3
• Polarizability: 54.025055 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -6.18
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5