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

• ChemBase ID: 845521
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(N1CCC(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H26N2O3/c23-19(15-9-11-22(12-10-15)20(24)16-5-6-16)21-13-17-8-7-14-3-1-2-4-18(14)25-17/h1-4,15-17H,5-13H2,(H,21,23)/t17-/m1/s1
• InChIKey: WMGXTFGUPSWGBL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8749776
• LogD (pH = 7.4): 1.874978
• Log P: 1.874978
• Molar Refractivity: 94.8923 cm^3
• Polarizability: 36.94709 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: 1.73
• LOG S: -3.17
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4