3-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 365833
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2NCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)[C@@H]1CCCN1
• InChI: InChI=1S/C19H25N5O/c25-19(17-4-2-8-21-17)23-10-5-16(6-11-23)18-22-9-12-24(18)14-15-3-1-7-20-13-15/h1,3,7,9,12-13,16-17,21H,2,4-6,8,10-11,14H2/t17-/m0/s1
• InChIKey: AYYVENDDMYYEBM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• Synonyms: 3-{[2-(1-L-prolyl-4-piperidinyl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4876943
• LogD (pH = 7.4): -1.8410841
• Log P: 0.54804176
• Molar Refractivity: 96.224 cm^3
• Polarizability: 37.29032 Å^3
• Polar Surface Area: 63.05 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: -0.13
• LOG S: -1.57
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4