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

• ChemBase ID: 330447
• Molecular Formular: C26H43N3O2
• Molecular Mass: 429.63852
• Monoisotopic Mass: 429.33552763
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCC1)C1CCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H43N3O2/c30-25(21-27-13-5-1-2-6-14-27)22-31-26-12-7-9-23(19-26)20-28-15-8-16-29(18-17-28)24-10-3-4-11-24/h7,9,12,19,24-25,30H,1-6,8,10-11,13-18,20-22H2
• InChIKey: HLPAWRQDAANIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2140274
• LogD (pH = 7.4): -0.81020314
• Log P: 3.7019968
• Molar Refractivity: 129.1172 cm^3
• Polarizability: 50.866985 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -2.66
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8