N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine

• ChemBase ID: 464620
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(Cc2cnccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O2/c1-3-14(10-19-7-1)11-21-8-2-4-16(12-21)20-15-5-6-17-18(9-15)23-13-22-17/h1,3,5-7,9-10,16,20H,2,4,8,11-13H2
• InChIKey: QYOGASJGSZAEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(3-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61683327
• LogD (pH = 7.4): 1.1571215
• Log P: 2.0602672
• Molar Refractivity: 89.7047 cm^3
• Polarizability: 34.46949 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -2.35
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4