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

• ChemBase ID: 861065
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(c2c(CNCc3occc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1ccco1
• InChI: InChI=1S/C16H21N3O2/c20-14-5-2-8-19(12-14)16-13(4-1-7-18-16)10-17-11-15-6-3-9-21-15/h1,3-4,6-7,9,14,17,20H,2,5,8,10-12H2
• InChIKey: IACHBIDFTDFUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20023322
• LogD (pH = 7.4): 1.3474307
• Log P: 1.5766059
• Molar Refractivity: 82.3982 cm^3
• Polarizability: 31.329277 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.34
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 5