4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 609187
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-18-7-5-8-19(17-18)21(25)24-14-6-13-23(15-16-24)20-9-3-4-10-20/h5,7-8,17,20,26H,3-4,6,9-16H2,1-2H3
• InChIKey: KJHMZVUUIIZLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC Traditional name: 4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• Synonyms: 4-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.054408457
• LogD (pH = 7.4): 1.6958159
• Log P: 3.1960511
• Molar Refractivity: 107.4874 cm^3
• Polarizability: 41.397186 Å^3
• Polar Surface Area: 43.78 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: 2.58
• LOG S: -4.02
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5