1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 435242
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27ClN2O3/c1-14-12-17-15(2)19(28-20(17)18(23)13-14)22(27)25-10-6-16(7-11-25)21(26)24-8-4-3-5-9-24/h12-13,16H,3-11H2,1-2H3
• InChIKey: DVDNKZXWICMCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• Synonyms: 1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5451357
• LogD (pH = 7.4): 3.5451365
• Log P: 3.5451365
• Molar Refractivity: 110.6751 cm^3
• Polarizability: 42.98364 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -5.99
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2