1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 315902
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)OC(C)C)cc2c1OCO2
• InChI: InChI=1S/C24H29NO5/c1-16(2)30-20-8-4-6-18(12-20)23(26)19-7-5-9-25(14-19)13-17-10-21(27-3)24-22(11-17)28-15-29-24/h4,6,8,10-12,16,19H,5,7,9,13-15H2,1-3H3
• InChIKey: WUTIFMFKMCOCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347063
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1241894
• LogD (pH = 7.4): 3.6983833
• Log P: 3.9791737
• Molar Refractivity: 114.5064 cm^3
• Polarizability: 44.843704 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.75
• LOG S: -2.97
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5