1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 648318
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCCC1)O
• InChI: InChI=1S/C22H36N2O4/c1-3-27-20-8-12-24(13-9-20)15-18-6-7-21(22(14-18)26-2)28-17-19(25)16-23-10-4-5-11-23/h6-7,14,19-20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: SXQKCZCADMKXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0147247
• LogD (pH = 7.4): -0.58130544
• Log P: 1.7114011
• Molar Refractivity: 112.2738 cm^3
• Polarizability: 44.04978 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -3.27
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 10