5-methoxy-1,2-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-indole-3-carboxamide

• ChemBase ID: 452037
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCC1CCCN(C1)C)c(n2C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-18(16-10-15(24-4)7-8-17(16)22(13)3)19(23)20-11-14-6-5-9-21(2)12-14/h7-8,10,14H,5-6,9,11-12H2,1-4H3,(H,20,23)
• InChIKey: LKHANOSFEWESRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-methoxy-1,2-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]indole-3-carboxamide
• Synonyms: 5-methoxy-1,2-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.629537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2156361
• LogD (pH = 7.4): 0.41496614
• Log P: 1.940854
• Molar Refractivity: 97.7995 cm^3
• Polarizability: 38.10801 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.63
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4