(1s,4s)-4-({methyl[1-(pyridin-2-yl)propyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 329536
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: N(C(c1ncccc1)CC)(C[C@@H]1CC[C@H](N)CC1)C
• Canonical SMILES: CCC(c1ccccn1)N(C[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H27N3/c1-3-16(15-6-4-5-11-18-15)19(2)12-13-7-9-14(17)10-8-13/h4-6,11,13-14,16H,3,7-10,12,17H2,1-2H3/t13-,14+,16?
• InChIKey: UGJSHBVSLXRHGJ-MZBDJJRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({methyl[1-(pyridin-2-yl)propyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({methyl[1-(pyridin-2-yl)propyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]methyl(1-pyridin-2-ylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7012205
• LogD (pH = 7.4): -1.7914398
• Log P: 2.4904115
• Molar Refractivity: 80.0115 cm^3
• Polarizability: 32.04862 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