3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 656733
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(O)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N3O3/c26-20-7-3-5-17(15-20)21(27)24-13-8-19(9-14-24)25-12-4-6-18(16-25)22(28)23-10-1-2-11-23/h3,5,7,15,18-19,26H,1-2,4,6,8-14,16H2
• InChIKey: JOZNVQMDIHOXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenol
• Synonyms: 3-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.716461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.085512
• LogD (pH = 7.4): -0.7356229
• Log P: 0.34005314
• Molar Refractivity: 109.7463 cm^3
• Polarizability: 41.94192 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.43
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3