1-(4-phenyl-1,4-diazepan-1-yl)-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 553661
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)CCCN2CCCCC2)CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C20H31N3O/c24-20(11-7-14-21-12-5-2-6-13-21)23-16-8-15-22(17-18-23)19-9-3-1-4-10-19/h1,3-4,9-10H,2,5-8,11-18H2
• InChIKey: RWOREVJMPJJHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1,4-diazepan-1-yl)-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-phenyl-1,4-diazepan-1-yl)-4-(piperidin-1-yl)butan-1-one
• Synonyms: 1-phenyl-4-[4-(1-piperidinyl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Log P: 2.482802
• Molar Refractivity: 100.6987 cm^3
• Polarizability: 38.539032 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9537203
• LogD (pH = 7.4): 0.49935466

供应商提供(Chembridge)

• Log P: 3.01
• LOG S: -4.17
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0