methyl 1-[3-(2-aminoethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase ID: 355787
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C1(C(=O)N2CC(CCC2)CCN)(CC1)C(=O)OC
• Canonical SMILES: NCCC1CCCN(C1)C(=O)C1(CC1)C(=O)OC
• InChI: InChI=1S/C13H22N2O3/c1-18-12(17)13(5-6-13)11(16)15-8-2-3-10(9-15)4-7-14/h10H,2-9,14H2,1H3
• InChIKey: WOPQAMSNZQELMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[3-(2-aminoethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-[3-(2-aminoethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• Synonyms: methyl 1-{[3-(2-aminoethyl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8078861
• LogD (pH = 7.4): -2.1797826
• Log P: 0.2068082
• Molar Refractivity: 67.4466 cm^3
• Polarizability: 26.743206 Å^3
• Polar Surface Area: 72.63 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: -0.08
• LOG S: -2.3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5