2-methyl-4-{4-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 628664
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCN(c2ccncc2)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)11-8-18-4-6-19(7-5-18)21(26)25-15-3-14-24(16-17-25)20-9-12-23-13-10-20/h4-7,9-10,12-13,27H,3,8,11,14-17H2,1-2H3
• InChIKey: LFFHXUZIYNWUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5318066
• LogD (pH = 7.4): 1.6771051
• Log P: 2.5147972
• Molar Refractivity: 109.4158 cm^3
• Polarizability: 41.218403 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5