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

• ChemBase ID: 510341
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccc(cc3)CO)CC2)CCC1)N1CCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O3/c27-17-18-5-7-19(8-6-18)22(28)25-14-9-21(10-15-25)26-13-3-4-20(16-26)23(29)24-11-1-2-12-24/h5-8,20-21,27H,1-4,9-17H2
• InChIKey: WJASJJYARZFBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5714371
• LogD (pH = 7.4): -1.2633866
• Log P: 0.8059197
• Molar Refractivity: 114.5813 cm^3
• Polarizability: 43.79027 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.7
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4