1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methylbenzoyl)piperidin-3-yl]piperazine

• ChemBase ID: 741464
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O3/c1-19-5-2-3-7-22(19)25(29)28-10-4-6-21(17-28)27-13-11-26(12-14-27)16-20-8-9-23-24(15-20)31-18-30-23/h2-3,5,7-9,15,21H,4,6,10-14,16-18H2,1H3
• InChIKey: OTHSHJCTNDLCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methylbenzoyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methylbenzoyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methylbenzoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1199473
• LogD (pH = 7.4): 2.865242
• Log P: 3.4636948
• Molar Refractivity: 121.6309 cm^3
• Polarizability: 46.990746 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -1.98
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4