(2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(furan-2-yl)prop-2-enamide

• ChemBase ID: 458544
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)/C=C/c1ccco1
• InChI: InChI=1S/C21H24N2O2/c24-21(10-9-20-8-4-12-25-20)22-18-7-3-11-23(15-18)19-13-16-5-1-2-6-17(16)14-19/h1-2,4-6,8-10,12,18-19H,3,7,11,13-15H2,(H,22,24)/b10-9+
• InChIKey: SATYLUVMSTYGJF-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(furan-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(furan-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(2-furyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.103673995
• LogD (pH = 7.4): 1.7680165
• Log P: 3.2100654
• Molar Refractivity: 99.7474 cm^3
• Polarizability: 38.00216 Å^3
• Polar Surface Area: 45.48 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: 3.68
• LOG S: -4.67
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4