1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 864375
• Molecular Formular: C23H38N2O3
• Molecular Mass: 390.55942
• Monoisotopic Mass: 390.28824309
• SMILES: N(CC(COc1c(cc(CN2CCCCC2)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCCCC1
• InChI: InChI=1S/C23H38N2O3/c1-24(20-9-5-3-6-10-20)17-21(26)18-28-22-12-11-19(15-23(22)27-2)16-25-13-7-4-8-14-25/h11-12,15,20-21,26H,3-10,13-14,16-18H2,1-2H3
• InChIKey: HXWJMKPVJODLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.598665
• LogD (pH = 7.4): 0.26227596
• Log P: 3.6372464
• Molar Refractivity: 114.6649 cm^3
• Polarizability: 45.20419 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -4.34
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9