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

• ChemBase ID: 458576
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C1(C(NC2CCN(CC(=O)OC)CC2)CCN1)(C)C
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCNC1(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2)12(4-7-15-14)16-11-5-8-17(9-6-11)10-13(18)19-3/h11-12,15-16H,4-10H2,1-3H3
• InChIKey: XORZRHGAPANURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7068195
• LogD (pH = 7.4): -3.664993
• Log P: -0.26124483
• Molar Refractivity: 75.3462 cm^3
• Polarizability: 30.401743 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: 1.11
• LOG S: -1.1
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5