1-[4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 539579
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N4O3/c1-20(30)28-13-4-14-29(18-17-28)25(31)21-6-8-23(9-7-21)32-24-10-15-27(16-11-24)19-22-5-2-3-12-26-22/h2-3,5-9,12,24H,4,10-11,13-19H2,1H3
• InChIKey: TYAUAPQSSUGFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-acetyl-4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7990822
• LogD (pH = 7.4): 0.66565347
• Log P: 0.86261934
• Molar Refractivity: 123.9643 cm^3
• Polarizability: 47.747593 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -1.76
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5