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

• ChemBase ID: 319201
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2cnc(N3CCCOCC3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C20H27N5O2/c26-20(25-7-1-3-17(15-25)14-23-9-6-21-16-23)18-4-5-19(22-13-18)24-8-2-11-27-12-10-24/h4-6,9,13,16-17H,1-3,7-8,10-12,14-15H2
• InChIKey: MKYXXVHZSMKXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• Synonyms: 4-(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39896208
• LogD (pH = 7.4): 0.94523305
• Log P: 1.0147725
• Molar Refractivity: 105.5466 cm^3
• Polarizability: 39.31679 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -3.13
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4