(3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine

• ChemBase ID: 621308
• Molecular Formular: C20H33N3
• Molecular Mass: 315.49612
• Monoisotopic Mass: 315.26744807
• SMILES: N1(C[C@@H](N(C)C)CCCC1)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H33N3/c1-17-7-9-18(10-8-17)22-14-11-19(12-15-22)23-13-5-4-6-20(16-23)21(2)3/h7-10,19-20H,4-6,11-16H2,1-3H3/t20-/m0/s1
• InChIKey: YJAKYDMXVLAAEO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.798995
• LogD (pH = 7.4): 0.5775911
• Log P: 3.5502949
• Molar Refractivity: 100.8102 cm^3
• Polarizability: 38.821884 Å^3
• Polar Surface Area: 9.72 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: 3.59
• LOG S: -3.56
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3