3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 456561
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N(CCc1ncccc1)C)CCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C23H31N3O2/c1-25(17-13-21-8-2-3-14-24-21)23(27)12-11-20-7-4-15-26(19-20)16-5-9-22-10-6-18-28-22/h2-3,5-6,8-10,14,18,20H,4,7,11-13,15-17,19H2,1H3/b9-5+
• InChIKey: FUVMAEHPVRWMAY-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26935098
• LogD (pH = 7.4): 2.0821729
• Log P: 2.8347342
• Molar Refractivity: 113.0397 cm^3
• Polarizability: 43.514378 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.89
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 9