(1s,4s)-4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 535578
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: N(C(c1cnccc1)CC)(C[C@@H]1CC[C@H](N)CC1)C
• Canonical SMILES: CCC(c1cccnc1)N(C[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H27N3/c1-3-16(14-5-4-10-18-11-14)19(2)12-13-6-8-15(17)9-7-13/h4-5,10-11,13,15-16H,3,6-9,12,17H2,1-2H3/t13-,15+,16?
• InChIKey: BZWQUENPWHRRFE-WRVQZRLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]methyl(1-pyridin-3-ylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.203996
• LogD (pH = 7.4): -2.819707
• Log P: 2.2567506
• Molar Refractivity: 80.4586 cm^3
• Polarizability: 32.04767 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -0.48
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 5