(3S)-N,N-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-3-amine

• ChemBase ID: 565901
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C[C@@H](N(C)C)CCCC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cccc(c1)OCc1ccccn1)C
• InChI: InChI=1S/C21H29N3O/c1-23(2)20-10-4-6-13-24(16-20)15-18-8-7-11-21(14-18)25-17-19-9-3-5-12-22-19/h3,5,7-9,11-12,14,20H,4,6,10,13,15-17H2,1-2H3/t20-/m0/s1
• InChIKey: UMBKHQQHTVWPOY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[3-(pyridin-2-ylmethoxy)benzyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6189251
• LogD (pH = 7.4): 0.8771259
• Log P: 3.2740216
• Molar Refractivity: 102.8287 cm^3
• Polarizability: 40.469036 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -1.64
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6