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

• ChemBase ID: 322239
• Molecular Formular: C24H30N2O2S
• Molecular Mass: 410.5722
• Monoisotopic Mass: 410.20279921
• SMILES: s1c(cc2c1cccc2)CNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H30N2O2S/c27-21(17-26-12-4-1-5-13-26)18-28-22-10-8-19(9-11-22)15-25-16-23-14-20-6-2-3-7-24(20)29-23/h2-3,6-11,14,21,25,27H,1,4-5,12-13,15-18H2
• InChIKey: VLTSPQPQSKHBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7391022
• LogD (pH = 7.4): 1.4710097
• Log P: 4.345536
• Molar Refractivity: 119.6296 cm^3
• Polarizability: 48.15374 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.09
• LOG S: -4.28
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9