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

• ChemBase ID: 349749
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(C(=O)O)CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCN1
• Canonical SMILES: OC(=O)C1NCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O4/c21-17(22)14-10-20(8-5-18-14)12-3-6-19(7-4-12)13-1-2-15-16(9-13)24-11-23-15/h1-2,9,12,14,18H,3-8,10-11H2,(H,21,22)
• InChIKey: VNGLLOZEUXIWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0862468
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7415636
• LogD (pH = 7.4): -1.7173725
• Log P: -1.7164832
• Molar Refractivity: 88.2899 cm^3
• Polarizability: 34.488487 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -5.05
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3