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

• ChemBase ID: 401936
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCN(c2ccncc2)CCC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C23H30N4O/c28-23(21-6-4-19(5-7-21)17-20-3-1-10-25-18-20)27-14-2-13-26(15-16-27)22-8-11-24-12-9-22/h4-9,11-12,20,25H,1-3,10,13-18H2
• InChIKey: AWCBMUSMOBZXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7305514
• LogD (pH = 7.4): -1.019731
• Log P: 2.4793527
• Molar Refractivity: 114.1319 cm^3
• Polarizability: 43.245094 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.49
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4