N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}propanamide

• ChemBase ID: 427736
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(CNC(=O)CCC2CCN(CC2)C/C=C/c2occc2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C22H35N3O2/c1-2-25-14-3-6-20(25)18-23-22(26)10-9-19-11-15-24(16-12-19)13-4-7-21-8-5-17-27-21/h4-5,7-8,17,19-20H,2-3,6,9-16,18H2,1H3,(H,23,26)/b7-4+
• InChIKey: MVIYLFLYFGDAFW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.204277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2571716
• LogD (pH = 7.4): 0.17579184
• Log P: 2.5488362
• Molar Refractivity: 111.566 cm^3
• Polarizability: 42.982883 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.06
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8