N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 425972
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O4/c1-14-19(28-10-9-27-14)21(26)24-8-4-5-15(13-24)12-22-20(25)18-11-16-6-2-3-7-17(16)23-18/h2-3,6-7,11,15,23H,4-5,8-10,12-13H2,1H3,(H,22,25)
• InChIKey: XTHCRPDBPXZJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5958745
• LogD (pH = 7.4): 0.5958712
• Log P: 0.5958753
• Molar Refractivity: 107.3839 cm^3
• Polarizability: 41.36494 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.85
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 4