3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 459527
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N1(C(=O)CCC2CCN(CC3COCC3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H30N2O2/c20-17(19-8-1-2-9-19)4-3-15-5-10-18(11-6-15)13-16-7-12-21-14-16/h15-16H,1-14H2
• InChIKey: QMGKODPYKXXKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(tetrahydro-3-furanylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.514062
• LogD (pH = 7.4): -1.7710462
• Log P: 0.96143216
• Molar Refractivity: 85.2964 cm^3
• Polarizability: 33.28011 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.28
• LOG S: -1.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5