3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 365715
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)CCC2CCN(C(=O)C3NCC=C3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)C1C=CCN1
• InChI: InChI=1S/C22H29N3O2/c26-21(25-15-11-18-4-1-2-5-19(18)16-25)8-7-17-9-13-24(14-10-17)22(27)20-6-3-12-23-20/h1-6,17,20,23H,7-16H2
• InChIKey: IZCMUASOFFELRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 2-{3-[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4883839
• LogD (pH = 7.4): -0.118910156
• Log P: 1.6042134
• Molar Refractivity: 107.5843 cm^3
• Polarizability: 41.303925 Å^3
• Polar Surface Area: 52.65 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: 2.46
• LOG S: -3.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4