methyl 3-(3-cyanopiperidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate

• ChemBase ID: 788786
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-20(24)17-8-16(9-18(10-17)26-13-14-4-2-5-14)19(23)22-7-3-6-15(11-21)12-22/h8-10,14-15H,2-7,12-13H2,1H3
• InChIKey: AJWOLFOGEIMMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-cyanopiperidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate
• IUPAC Traditional name: methyl 3-(3-cyanopiperidine-1-carbonyl)-5-(cyclobutylmethoxy)benzoate
• Synonyms: methyl 3-[(3-cyano-1-piperidinyl)carbonyl]-5-(cyclobutylmethoxy)benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.25
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.56

JChem

• Molar Refractivity: 97.1685 cm^3
• Polarizability: 36.930454 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6291568
• LogD (pH = 7.4): 2.6291568
• Log P: 2.6291568