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

• ChemBase ID: 597606
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: C(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H30N4O4/c1-30-23-20(5-2-8-25-23)24(29)28-9-3-4-19(16-28)27-12-10-26(11-13-27)15-18-6-7-21-22(14-18)32-17-31-21/h2,5-8,14,19H,3-4,9-13,15-17H2,1H3
• InChIKey: LIKGZLIONPCYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.03826868
• LogD (pH = 7.4): 1.6748232
• Log P: 2.1693873
• Molar Refractivity: 121.2095 cm^3
• Polarizability: 46.86439 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.83
• LOG S: -1.53
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 4