2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 731489
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(c(CN(C2CC2)Cc2cc3c(OCO3)cc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O4/c21-18(22)14-2-1-7-19-15(14)10-20(13-4-5-13)9-12-3-6-16-17(8-12)24-11-23-16/h1-3,6-8,13H,4-5,9-11H2,(H,21,22)
• InChIKey: GRUZDQZSUMCUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 33.83188 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.227265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40150493
• LogD (pH = 7.4): -0.7932748
• Log P: -0.39849573
• Molar Refractivity: 86.7685 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.31