(3S,5S)-1-(1-benzofuran-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 679931
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2cc3c(o2)cccc3)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N2O4/c23-19(22-7-3-4-8-22)15-9-16(20(24)25)12-21(11-15)13-17-10-14-5-1-2-6-18(14)26-17/h1-2,5-6,10,15-16H,3-4,7-9,11-13H2,(H,24,25)/t15-,16-/m0/s1
• InChIKey: ZNVXMWJYCIQGBN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-(1-benzofuran-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-(1-benzofuran-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(1-benzofuran-2-ylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9494302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0898585
• LogD (pH = 7.4): -1.0839144
• Log P: -1.0817175
• Molar Refractivity: 96.7897 cm^3
• Polarizability: 38.589382 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4