N,N-dimethyl-1-(pyridine-2-carbonyl)azepan-4-amine

• ChemBase ID: 402448
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1ncccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C14H21N3O/c1-16(2)12-6-5-10-17(11-8-12)14(18)13-7-3-4-9-15-13/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3
• InChIKey: YNASHPQBHPYWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(pyridine-2-carbonyl)azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-(pyridine-2-carbonyl)azepan-4-amine
• Synonyms: N,N-dimethyl-1-(2-pyridinylcarbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4532018
• LogD (pH = 7.4): -1.3812865
• Log P: 0.98358494
• Molar Refractivity: 72.4966 cm^3
• Polarizability: 27.796463 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.16
• LOG S: -2.45
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2