3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 717759
• Molecular Formular: C21H29ClN2O2
• Molecular Mass: 376.92016
• Monoisotopic Mass: 376.19175586
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCCC1)CCc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN2O2/c22-19-6-2-1-5-18(19)8-10-21(26)24-15-11-17(12-16-24)7-9-20(25)23-13-3-4-14-23/h1-2,5-6,17H,3-4,7-16H2
• InChIKey: WIVUJNZUTPXQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[3-(2-chlorophenyl)propanoyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0525043
• LogD (pH = 7.4): 3.0525048
• Log P: 3.0525048
• Molar Refractivity: 105.1016 cm^3
• Polarizability: 40.778248 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -4.18
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6