N-(2H-1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-3-amine

• ChemBase ID: 577816
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(CC(Nc2cc3c(OCO3)cc2)CCC1)Cc1ccc(C#C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O2/c1-2-16-5-7-17(8-6-16)13-23-11-3-4-19(14-23)22-18-9-10-20-21(12-18)25-15-24-20/h1,5-10,12,19,22H,3-4,11,13-15H2
• InChIKey: XPHSKKLMDVQPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(4-ethynylbenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4410144
• LogD (pH = 7.4): 2.1612575
• Log P: 3.4287748
• Molar Refractivity: 97.0339 cm^3
• Polarizability: 37.952805 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -3.61
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5