(3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 567671
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)Cc1cnccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-16-10-17(22-12-16)19(26)23-7-3-15(4-8-23)18-21-6-9-24(18)13-14-2-1-5-20-11-14/h1-2,5-6,9,11,15-17,22,25H,3-4,7-8,10,12-13H2/t16-,17+/m1/s1
• InChIKey: JLJAIVBDQYUYIP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.524488
• LogD (pH = 7.4): -2.3650765
• Log P: -0.59965587
• Molar Refractivity: 97.5419 cm^3
• Polarizability: 37.92105 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.4
• LOG S: -0.61
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4