(3S)-1-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethylazepan-3-amine

• ChemBase ID: 442103
• Molecular Formular: C13H21ClN2S
• Molecular Mass: 272.83724
• Monoisotopic Mass: 272.11139736
• SMILES: s1c(ccc1CN1C[C@@H](N(C)C)CCCC1)Cl
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C13H21ClN2S/c1-15(2)11-5-3-4-8-16(9-11)10-12-6-7-13(14)17-12/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
• InChIKey: CHKFUEWPEYRPBG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-[(5-chloro-2-thienyl)methyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.029109832
• LogD (pH = 7.4): 1.2647504
• Log P: 3.5263424
• Molar Refractivity: 75.2866 cm^3
• Polarizability: 29.794687 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -2.67
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3