N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 681910
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(N1CC(C(=O)NCc2c(c3c(o2)cccc3)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-13-15-8-4-5-9-16(15)25-17(13)11-20-18(23)14-7-6-10-22(12-14)19(24)21(2)3/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,20,23)
• InChIKey: AYOSDHONYAAIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4936408
• LogD (pH = 7.4): 1.4936409
• Log P: 1.493641
• Molar Refractivity: 96.0486 cm^3
• Polarizability: 37.703365 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.55
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3