[(2S)-1-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 520724
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)c4cnccc4)CC3)cc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C23H27N3O4/c27-16-19-4-2-12-26(19)23(29)17-5-7-20(8-6-17)30-21-9-13-25(14-10-21)22(28)18-3-1-11-24-15-18/h1,3,5-8,11,15,19,21,27H,2,4,9-10,12-14,16H2/t19-/m0/s1
• InChIKey: IORIRXQHYMSRGA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-(4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77428627
• LogD (pH = 7.4): 0.77916926
• Log P: 0.77923197
• Molar Refractivity: 113.1324 cm^3
• Polarizability: 42.965797 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -4.36
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5