2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 442123
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCCC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H29N3O4/c1-22(2)19(16-5-6-17-18(13-16)28-14-27-17)21(26)24-11-7-15(8-12-24)20(25)23-9-3-4-10-23/h5-6,13,15,19H,3-4,7-12,14H2,1-2H3
• InChIKey: LSOXRGGVAJFSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4832172
• LogD (pH = 7.4): 0.85310334
• Log P: 0.9875428
• Molar Refractivity: 105.3516 cm^3
• Polarizability: 41.07522 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -3.79
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4