1-cyclobutanecarbonyl-N-methyl-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 530675
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2cc3c(nccc3)cc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)cccn2)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-24(15-16-7-8-20-19(14-16)6-3-11-23-20)21(26)18-9-12-25(13-10-18)22(27)17-4-2-5-17/h3,6-8,11,14,17-18H,2,4-5,9-10,12-13,15H2,1H3
• InChIKey: BZBKYDCWTXCVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-methyl-N-(6-quinolinylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2007468
• LogD (pH = 7.4): 2.2365978
• Log P: 2.2370765
• Molar Refractivity: 104.7909 cm^3
• Polarizability: 41.845753 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.43
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4