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

• ChemBase ID: 460032
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: N1(CC(=O)OC)CCC(NC2CNCCC2)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCCNC1
• InChI: InChI=1S/C13H25N3O2/c1-18-13(17)10-16-7-4-11(5-8-16)15-12-3-2-6-14-9-12/h11-12,14-15H,2-10H2,1H3
• InChIKey: UUEGWQKLYBVVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4308877
• LogD (pH = 7.4): -3.2486768
• Log P: -0.44103387
• Molar Refractivity: 70.9338 cm^3
• Polarizability: 28.560991 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -0.34
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5