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

• ChemBase ID: 682365
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(oc(cc1)CO)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CO)Cc1ccncc1
• InChI: InChI=1S/C21H31N3O3/c1-26-13-12-23-10-6-19(7-11-23)15-24(14-18-4-8-22-9-5-18)16-20-2-3-21(17-25)27-20/h2-5,8-9,19,25H,6-7,10-17H2,1H3
• InChIKey: ICSSPVUCCHSOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6872435
• LogD (pH = 7.4): -1.4096144
• Log P: 1.0747726
• Molar Refractivity: 107.4533 cm^3
• Polarizability: 41.610577 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -0.96
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 9