6-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase ID: 845966
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(c2nc(C#N)ccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O2/c19-10-14-3-1-5-18(21-14)22-8-2-4-15(11-22)20-13-6-7-16-17(9-13)24-12-23-16/h1,3,5-7,9,15,20H,2,4,8,11-12H2
• InChIKey: CIKSOAAWZVBZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]pyridine-2-carbonitrile
• Synonyms: 6-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9303937
• LogD (pH = 7.4): 3.0613644
• Log P: 3.0633183
• Molar Refractivity: 91.2537 cm^3
• Polarizability: 34.089855 Å^3
• Polar Surface Area: 70.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.04
• Polar Surface Area: 70.41 Å^2
• Rotatable Bonds: 3