1-(azocan-1-yl)-3-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase ID: 827748
• Molecular Formular: C25H40N2O3
• Molecular Mass: 416.5967
• Monoisotopic Mass: 416.30389315
• SMILES: C1(C(C2CC2)NCc2cc(OCC(CN3CCCCCCC3)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNC(C1CC1)C1CC1
• InChI: InChI=1S/C25H40N2O3/c1-29-23-12-7-19(16-26-25(20-8-9-20)21-10-11-21)15-24(23)30-18-22(28)17-27-13-5-3-2-4-6-14-27/h7,12,15,20-22,25-26,28H,2-6,8-11,13-14,16-18H2,1H3
• InChIKey: HYJBSLAYBTZDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0791445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.607409
• LogD (pH = 7.4): -0.536108
• Log P: 3.9649868
• Molar Refractivity: 121.1122 cm^3
• Polarizability: 48.159264 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.49
• LOG S: -3.28
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10