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

• ChemBase ID: 320544
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C/C=C/c1ccco1)C
• InChI: InChI=1S/C22H35N3O2/c1-23-15-11-20(12-16-23)24(2)22(26)10-9-19-6-3-13-25(18-19)14-4-7-21-8-5-17-27-21/h4-5,7-8,17,19-20H,3,6,9-16,18H2,1-2H3/b7-4+
• InChIKey: VDIKYZUQRSHXGB-QPJJXVBHSA-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-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4060857
• LogD (pH = 7.4): 0.10390565
• Log P: 2.0362551
• Molar Refractivity: 111.8579 cm^3
• Polarizability: 42.982883 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.09
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 7