4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine

• ChemBase ID: 692230
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1CCC(c2n(Cc3cnccc3)ccn2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-19(23-10-12-26-13-11-23)22-7-3-17(4-8-22)18-21-6-9-24(18)15-16-2-1-5-20-14-16/h1-2,5-6,9,14,17H,3-4,7-8,10-13,15H2
• InChIKey: BVZQGKAVVZONSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC Traditional name: 4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• Synonyms: 4-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -1.87

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5116203
• LogD (pH = 7.4): 0.28631058
• Log P: 0.3171436
• Molar Refractivity: 98.348 cm^3
• Polarizability: 37.60897 Å^3
• Polar Surface Area: 63.49 Å^2