(5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol

• ChemBase ID: 850963
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: c1(oc(cc1)CO)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(o1)CO)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H34N2O4/c1-27-14-13-25(17-21-7-8-22(18-26)29-21)15-19-9-11-24(12-10-19)16-20-5-3-4-6-23(20)28-2/h3-8,19,26H,9-18H2,1-2H3
• InChIKey: KNEMLWRGPYRXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol
• Synonyms: (5-{[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6297746
• LogD (pH = 7.4): -0.26207265
• Log P: 2.1347737
• Molar Refractivity: 116.0734 cm^3
• Polarizability: 45.027523 Å^3
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -2.0
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 9