1-(3-methylbutyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 387411
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: N1(C(=O)CCN(CC1)CCC(C)C)CCN1CCCCC1
• Canonical SMILES: CC(CCN1CCN(C(=O)CC1)CCN1CCCCC1)C
• InChI: InChI=1S/C17H33N3O/c1-16(2)6-10-19-11-7-17(21)20(15-13-19)14-12-18-8-4-3-5-9-18/h16H,3-15H2,1-2H3
• InChIKey: WKLKGNQCBBINCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3-methylbutyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-(3-methylbutyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7332366
• LogD (pH = 7.4): -0.30459896
• Log P: 1.8539789
• Molar Refractivity: 89.002 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -0.01
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5