1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide

• ChemBase ID: 338915
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC1(N2CCN(CC2)C)CCCCC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H32N4O/c1-24-12-14-26(15-13-24)22(9-4-3-5-10-22)17-23-21(27)19-7-6-18-8-11-25(2)20(18)16-19/h6-8,11,16H,3-5,9-10,12-15,17H2,1-2H3,(H,23,27)
• InChIKey: ZNWKVVBOBWUTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}indole-6-carboxamide
• Synonyms: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04740017
• LogD (pH = 7.4): 1.7915591
• Log P: 2.9588037
• Molar Refractivity: 110.9893 cm^3
• Polarizability: 43.85618 Å^3
• Polar Surface Area: 40.51 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: 2.16
• LOG S: -3.73
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 4