2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide

• ChemBase ID: 404220
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)Nc2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-16-20(10-15-28-16)21(26)23-18-6-4-17(5-7-18)22(27)25-13-8-19(9-14-25)24-11-2-3-12-24/h4-7,10,15,19H,2-3,8-9,11-14H2,1H3,(H,23,26)
• InChIKey: FLFHMRDSEGYXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide
• Synonyms: 2-methyl-N-{4-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]phenyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.215481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2925242
• LogD (pH = 7.4): -0.17424667
• Log P: 2.1355336
• Molar Refractivity: 111.1185 cm^3
• Polarizability: 41.051773 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.28
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4