1-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase ID: 683612
• Molecular Formular: C25H43N3O3
• Molecular Mass: 433.62722
• Monoisotopic Mass: 433.33044225
• SMILES: N1(CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CCC1)C1CCCC1
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCCN(CC1)C1CCCC1)O)CC
• InChI: InChI=1S/C25H43N3O3/c1-4-26(5-2)19-23(29)20-31-24-12-11-21(17-25(24)30-3)18-27-13-8-14-28(16-15-27)22-9-6-7-10-22/h11-12,17,22-23,29H,4-10,13-16,18-20H2,1-3H3
• InChIKey: RRQYFMSNOCAUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC Traditional name: 1-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• Synonyms: 1-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8846226
• LogD (pH = 7.4): -1.5162697
• Log P: 2.9630067
• Molar Refractivity: 128.3346 cm^3
• Polarizability: 50.416893 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -1.65
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 7