3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 475565
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCCC3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O3/c1-16-7-9-19-17(2)22(28-20(19)14-16)23(27)25-13-5-6-18(15-25)8-10-21(26)24-11-3-4-12-24/h7,9,14,18H,3-6,8,10-13,15H2,1-2H3
• InChIKey: GCCUHHHIQPUCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2076468
• LogD (pH = 7.4): 3.207647
• Log P: 3.207647
• Molar Refractivity: 110.3684 cm^3
• Polarizability: 42.921577 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -5.15
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4