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

• ChemBase ID: 687754
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C(=O)(N1CCC(N2C[C@@H](N(C)C)CCCC2)CC1)c1cnccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)18-7-3-4-11-23(15-18)17-8-12-22(13-9-17)19(24)16-6-5-10-20-14-16/h5-6,10,14,17-18H,3-4,7-9,11-13,15H2,1-2H3/t18-/m0/s1
• InChIKey: ICOAZXNFKSLHOW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2551272
• LogD (pH = 7.4): -1.7341292
• Log P: 1.0091497
• Molar Refractivity: 98.0553 cm^3
• Polarizability: 37.800625 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -2.16
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3