3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 667659
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H35N3O2/c1-2-27-13-5-7-21(27)17-25-24(28)10-9-19-11-14-26(15-12-19)18-22-16-20-6-3-4-8-23(20)29-22/h3-4,6,8,16,19,21H,2,5,7,9-15,17-18H2,1H3,(H,25,28)
• InChIKey: IWVCURSWBVAHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.75137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4268825
• LogD (pH = 7.4): -0.25203913
• Log P: 2.9577985
• Molar Refractivity: 117.5751 cm^3
• Polarizability: 46.99987 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -3.18
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7