3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 718461
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H27ClN2O4/c1-28-20-9-8-18(12-19(20)24)25-22(27)10-7-16-4-3-11-26(13-16)14-17-5-2-6-21-23(17)30-15-29-21/h2,5-6,8-9,12,16H,3-4,7,10-11,13-15H2,1H3,(H,25,27)
• InChIKey: WKENNUXOPPTVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-N-(3-chloro-4-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5446192
• LogD (pH = 7.4): 3.3186033
• Log P: 4.202786
• Molar Refractivity: 117.3939 cm^3
• Polarizability: 45.368862 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -4.62
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6