1-(pyridin-2-ylmethyl)-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine

• ChemBase ID: 843087
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-15-7-8-19-17(3)21(27-20(19)16(15)2)22(26)25-12-10-24(11-13-25)14-18-6-4-5-9-23-18/h4-9H,10-14H2,1-3H3
• InChIKey: VLCDCLDPRRNTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine
• Synonyms: 1-(2-pyridinylmethyl)-4-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1237063
• LogD (pH = 7.4): 3.3227823
• Log P: 3.326019
• Molar Refractivity: 106.7556 cm^3
• Polarizability: 41.547424 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -3.73
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3