1-{3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 571308
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(CC(COc2c(cc(CN3CCCCCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCCCCC1
• InChI: InChI=1S/C22H36N2O4/c1-27-22-14-18(15-23-10-4-2-3-5-11-23)6-7-21(22)28-17-20(26)16-24-12-8-19(25)9-13-24/h6-7,14,19-20,25-26H,2-5,8-13,15-17H2,1H3
• InChIKey: QSEYHUGWQCUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-{3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.154505
• LogD (pH = 7.4): -0.7320506
• Log P: 1.600604
• Molar Refractivity: 111.976 cm^3
• Polarizability: 43.97722 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.045732
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -2.91
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2