methyl 4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 827383
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(CC(Nc2cc3c(OCO3)cc2)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-25-21(24)16-6-4-15(5-7-16)12-23-10-2-3-18(13-23)22-17-8-9-19-20(11-17)27-14-26-19/h4-9,11,18,22H,2-3,10,12-14H2,1H3
• InChIKey: XARGEXYIAMSVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46978095
• LogD (pH = 7.4): 2.2323315
• Log P: 3.2814167
• Molar Refractivity: 103.8869 cm^3
• Polarizability: 39.789997 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -3.65
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5