N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine

• ChemBase ID: 864648
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: n1c2c(ccc1CN1CCC(N(C)C)CCC1)cccc2
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H25N3/c1-20(2)17-7-5-12-21(13-11-17)14-16-10-9-15-6-3-4-8-18(15)19-16/h3-4,6,8-10,17H,5,7,11-14H2,1-2H3
• InChIKey: XSSBCYUVUJSWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine
• Synonyms: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1587062
• LogD (pH = 7.4): -0.14441833
• Log P: 2.697938
• Molar Refractivity: 88.0955 cm^3
• Polarizability: 35.960262 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.15
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3