3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one

• ChemBase ID: 749102
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: C1(C(=O)N2CC(CN3CCCC3)CCC2)C(C(=O)OC1)C
• Canonical SMILES: O=C1OCC(C1C)C(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N2O3/c1-12-14(11-21-16(12)20)15(19)18-8-4-5-13(10-18)9-17-6-2-3-7-17/h12-14H,2-11H2,1H3
• InChIKey: RADYVFJDGDWEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one
• IUPAC Traditional name: 3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one
• Synonyms: 3-methyl-4-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}dihydro-2(3H)-furanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.25
• LOG S: -0.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.7836242
• LogD (pH = 7.4): -1.6750951
• Log P: 0.64636016
• Molar Refractivity: 80.2954 cm^3
• Polarizability: 31.52933 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.775642
• H Acceptors: 3
• H Donor: 0