1-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane

• ChemBase ID: 471517
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CCCNCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)N1CCNCCC1
• InChI: InChI=1S/C23H30N4O2/c28-23(27-13-2-9-24-12-16-27)20-3-1-4-22(17-20)29-21-7-14-26(15-8-21)18-19-5-10-25-11-6-19/h1,3-6,10-11,17,21,24H,2,7-9,12-16,18H2
• InChIKey: KGXDAPGFTGYFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane
• Synonyms: 1-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1639566
• LogD (pH = 7.4): -0.7668738
• Log P: 1.1712052
• Molar Refractivity: 114.9206 cm^3
• Polarizability: 44.38169 Å^3
• Polar Surface Area: 57.7 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: 1.16
• LOG S: -1.77
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5