N2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 579511
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(CC1)NCCNc1cnccc1
• Canonical SMILES: C(NC1CCN(CC1)c1ccc2c(c1)OCO2)CNc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-2-16(13-20-7-1)22-9-8-21-15-5-10-23(11-6-15)17-3-4-18-19(12-17)25-14-24-18/h1-4,7,12-13,15,21-22H,5-6,8-11,14H2
• InChIKey: AJHMMLZOFVFMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0347774
• LogD (pH = 7.4): -0.7801537
• Log P: 1.4051079
• Molar Refractivity: 98.5358 cm^3
• Polarizability: 37.45503 Å^3
• Polar Surface Area: 58.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -2.8
• Polar Surface Area: 58.65 Å^2
• Rotatable Bonds: 6