methyl 2-{4-[(3,3-dimethylcyclohexyl)amino]piperidin-1-yl}acetate

• ChemBase ID: 638138
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: N1(CC(=O)OC)CCC(NC2CC(CCC2)(C)C)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCCC(C1)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-16(2)8-4-5-14(11-16)17-13-6-9-18(10-7-13)12-15(19)20-3/h13-14,17H,4-12H2,1-3H3
• InChIKey: OBRCNMGXKGZFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(3,3-dimethylcyclohexyl)amino]piperidin-1-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(3,3-dimethylcyclohexyl)amino]piperidin-1-yl}acetate
• Synonyms: methyl {4-[(3,3-dimethylcyclohexyl)amino]piperidin-1-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.522515
• LogD (pH = 7.4): -1.2565334
• Log P: 1.8441417
• Molar Refractivity: 81.0361 cm^3
• Polarizability: 32.55851 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -2.59
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5