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

• ChemBase ID: 830880
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H25NO5/c1-25-18-7-3-5-16(11-18)21(24)17-6-4-8-23(13-17)12-15-9-19(26-2)22-20(10-15)27-14-28-22/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3
• InChIKey: CUMREKKMCPEMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3489398
• LogD (pH = 7.4): 2.9240775
• Log P: 3.2057908
• Molar Refractivity: 105.339 cm^3
• Polarizability: 41.164467 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -1.83
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4