3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 356821
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: c1(C(=O)N2C(CCC(=O)O)CCCC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCCC1CCC(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-2-17-15(14-21-10-5-6-11-21)13-18(26-17)20(25)22-12-4-3-7-16(22)8-9-19(23)24/h13,16H,2-12,14H2,1H3,(H,23,24)
• InChIKey: WIVCBCVSMOVJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid
• Synonyms: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9760578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41192618
• LogD (pH = 7.4): -0.46184814
• Log P: -0.40649188
• Molar Refractivity: 100.4293 cm^3
• Polarizability: 38.186726 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.16
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7