3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 347505
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-9-8-17(14-19(18)27-2)21(25)23-13-5-6-16(15-23)7-10-20(24)22-11-3-4-12-22/h8-9,14,16H,3-7,10-13,15H2,1-2H3
• InChIKey: LWJZCNYCCSZSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(3,4-dimethoxybenzoyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7863368
• LogD (pH = 7.4): 1.7863373
• Log P: 1.7863373
• Molar Refractivity: 104.4938 cm^3
• Polarizability: 40.061794 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.34
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4