1-(azepan-1-yl)-3-[3-({methyl[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 501102
• Molecular Formular: C24H41N3O2
• Molecular Mass: 403.60124
• Monoisotopic Mass: 403.31987757
• SMILES: N1(CC(COc2cc(CN(CCN3CCCCC3)C)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C24H41N3O2/c1-25(16-17-26-12-7-4-8-13-26)19-22-10-9-11-24(18-22)29-21-23(28)20-27-14-5-2-3-6-15-27/h9-11,18,23,28H,2-8,12-17,19-21H2,1H3
• InChIKey: BMZPELNPLWPADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({methyl[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({methyl[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({methyl[2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5543926
• LogD (pH = 7.4): -0.6219161
• Log P: 3.3092263
• Molar Refractivity: 121.9496 cm^3
• Polarizability: 47.912292 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -1.78
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10