1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 494163
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC1CCCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CC1CCCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(14-18-6-3-4-7-18)15-19-8-5-9-21(26-2)22(19)28-17-20(25)16-24-10-12-27-13-11-24/h5,8-9,18,20,25H,3-4,6-7,10-17H2,1-2H3
• InChIKey: MJLCPQPKIBVIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7326112
• LogD (pH = 7.4): 0.90746075
• Log P: 2.4388237
• Molar Refractivity: 111.7272 cm^3
• Polarizability: 44.05002 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: 3.04
• LOG S: -3.65
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 10