1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 605971
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCN(C(=O)CN2CCC(CC2)c2ccccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-21(17-23-10-8-19(9-11-23)18-5-2-1-3-6-18)24-12-14-25(15-13-24)22(27)20-7-4-16-28-20/h1-7,16,19H,8-15,17H2
• InChIKey: CITPFIMGCOANNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• Synonyms: 1-(2-furoyl)-4-[(4-phenyl-1-piperidinyl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.78910154
• LogD (pH = 7.4): 0.95857626
• Log P: 1.5681865
• Molar Refractivity: 107.8566 cm^3
• Polarizability: 41.089912 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4