1-[3-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase ID: 563680
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O4/c1-3-26(15-19-6-10-25-11-7-19)16-20-14-23(30-2)4-5-24(20)31-18-22(29)17-27-12-8-21(28)9-13-27/h4-7,10-11,14,21-22,28-29H,3,8-9,12-13,15-18H2,1-2H3
• InChIKey: ZJBADSCNWZSKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• Synonyms: 1-[3-(2-{[ethyl(4-pyridinylmethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04588
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.525933
• LogD (pH = 7.4): -0.11102375
• Log P: 1.1692779
• Molar Refractivity: 122.4373 cm^3
• Polarizability: 47.871143 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.17
• LOG S: -1.11
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 9