1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 570424
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(c2OCOc2ccc1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc2c1OCO2)C
• InChI: InChI=1S/C23H27NO4/c1-16(2)28-20-9-3-6-17(12-20)22(25)18-8-5-11-24(13-18)14-19-7-4-10-21-23(19)27-15-26-21/h3-4,6-7,9-10,12,16,18H,5,8,11,13-15H2,1-2H3
• InChIKey: BDWUKLAIWPKJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347042
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.15452
• LogD (pH = 7.4): 3.7880359
• Log P: 4.136845
• Molar Refractivity: 108.0432 cm^3
• Polarizability: 42.32243 Å^3
• Polar Surface Area: 48.0 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: 4.76
• LOG S: -3.38
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5