4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 439402
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(c1cocc1)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)14-20-8-4-16(12-20)15-5-9-21(10-6-15)18(22)17-7-11-23-13-17/h7,11,13,15-16H,4-6,8-10,12,14H2,1-3H3
• InChIKey: YDTUHCDHPUKPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine
• Synonyms: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-(3-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7118675
• LogD (pH = 7.4): -0.25961906
• Log P: 2.7792494
• Molar Refractivity: 93.2726 cm^3
• Polarizability: 35.877705 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.02
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4