3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 771501
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N2O5/c25-21(23-10-12-27-13-11-23)8-5-18-2-1-9-24(15-18)22(26)7-4-17-3-6-19-20(14-17)29-16-28-19/h3,6,14,18H,1-2,4-5,7-13,15-16H2
• InChIKey: YKIQABWMCFGURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• Synonyms: 4-(3-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-piperidinyl}propanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5253489
• LogD (pH = 7.4): 1.5253494
• Log P: 1.5253494
• Molar Refractivity: 107.5202 cm^3
• Polarizability: 42.1015 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.66
• LOG S: -1.8
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6