N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(piperazin-1-yl)acetamide

• ChemBase ID: 510057
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: C1(CC1)(CN(C(=O)CN1CCNCC1)C)CO
• Canonical SMILES: OCC1(CC1)CN(C(=O)CN1CCNCC1)C
• InChI: InChI=1S/C12H23N3O2/c1-14(9-12(10-16)2-3-12)11(17)8-15-6-4-13-5-7-15/h13,16H,2-10H2,1H3
• InChIKey: FOMIRWVZZDMOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-piperazin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3745627
• LogD (pH = 7.4): -2.872889
• Log P: -1.3495591
• Molar Refractivity: 66.5585 cm^3
• Polarizability: 26.264048 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -1.48
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5