1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 703116
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H34N4O/c1-18-6-4-7-20(16-18)24-14-12-23(13-15-24)17-21(26)25-10-5-8-19(9-11-25)22(2)3/h4,6-7,16,19H,5,8-15,17H2,1-3H3
• InChIKey: YZCDUIZLHUAGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: N,N-dimethyl-1-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.541138
• LogD (pH = 7.4): -0.33672947
• Log P: 2.1043923
• Molar Refractivity: 109.3738 cm^3
• Polarizability: 41.82917 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.15
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4