1-[cyclohexyl(methyl)amino]-3-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase ID: 458595
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C27H39N3O2/c1-29(25-8-3-2-4-9-25)20-26(31)21-32-27-10-6-5-7-24(27)19-30-17-13-23(14-18-30)22-11-15-28-16-12-22/h5-7,10-12,15-16,23,25-26,31H,2-4,8-9,13-14,17-21H2,1H3
• InChIKey: RKMXLBZHEFAEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(2-{[4-(4-pyridinyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.457988
• LogD (pH = 7.4): 0.5001071
• Log P: 3.998068
• Molar Refractivity: 130.6884 cm^3
• Polarizability: 51.320168 Å^3
• Polar Surface Area: 48.83 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: 4.3
• LOG S: -3.73
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9