1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 830195
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: N1(C(=O)C)CC(CN(C2CCN(Cc3occc3)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-14(21)19-8-9-20(12-16(22)11-19)15-4-6-18(7-5-15)13-17-3-2-10-23-17/h2-3,10,15-16,22H,4-9,11-13H2,1H3
• InChIKey: FFBIKTUDBPOIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-acetyl-4-[1-(2-furylmethyl)piperidin-4-yl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6004877
• LogD (pH = 7.4): -2.0730515
• Log P: -0.5546257
• Molar Refractivity: 88.7265 cm^3
• Polarizability: 34.5661 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.04
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3