1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 494690
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(c2c(CNCc3oc(cc3)COC)cccn2)CC(O)CCC1
• Canonical SMILES: COCc1ccc(o1)CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H25N3O3/c1-23-13-17-7-6-16(24-17)11-19-10-14-4-2-8-20-18(14)21-9-3-5-15(22)12-21/h2,4,6-8,15,19,22H,3,5,9-13H2,1H3
• InChIKey: IBRIVRIYCLLUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-{3-[({[5-(methoxymethyl)-2-furyl]methyl}amino)methyl]-2-pyridinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35614622
• LogD (pH = 7.4): 1.1633623
• Log P: 1.3723837
• Molar Refractivity: 93.8428 cm^3
• Polarizability: 35.706047 Å^3
• Polar Surface Area: 70.76 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.8
• Polar Surface Area: 70.76 Å^2