1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide

• ChemBase ID: 647059
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O3/c24-20(16-10-12-23(13-11-16)21(25)17-5-3-6-17)22-14-18-9-8-15-4-1-2-7-19(15)26-18/h1-2,4,7,16-18H,3,5-6,8-14H2,(H,22,24)/t18-/m1/s1
• InChIKey: OQFHBTKVTHFQAI-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319546
• LogD (pH = 7.4): 2.3195467
• Log P: 2.3195467
• Molar Refractivity: 99.4933 cm^3
• Polarizability: 38.786087 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.76
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4