1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 349519
• Molecular Formular: C21H29ClN2O4S
• Molecular Mass: 440.98396
• Monoisotopic Mass: 440.1536561
• SMILES: s1c(ccc1CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)CNCc1ccc(s1)Cl)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H29ClN2O4S/c1-27-18-2-4-20(15(10-18)11-23-12-19-3-5-21(22)29-19)28-14-17(26)13-24-8-6-16(25)7-9-24/h2-5,10,16-17,23,25-26H,6-9,11-14H2,1H3
• InChIKey: SQGOEPBBLSFNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-{3-[2-({[(5-chloro-2-thienyl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04588
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.50757
• LogD (pH = 7.4): 0.94592065
• Log P: 2.3300164
• Molar Refractivity: 115.4055 cm^3
• Polarizability: 45.696846 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.47
• LOG S: -2.91
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9