1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine

• ChemBase ID: 691364
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-23-15-18(6-2-7-18)17(22)21-13-11-20(12-14-21)10-5-16-3-8-19-9-4-16/h3-4,8-9H,2,5-7,10-15H2,1H3
• InChIKey: GXRVPORLXWANEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine
• Synonyms: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(2-pyridin-4-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21490236
• LogD (pH = 7.4): 1.0975558
• Log P: 1.2023798
• Molar Refractivity: 90.5472 cm^3
• Polarizability: 35.260117 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.63
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6