ethyl 4-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase ID: 474187
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H30N4O3/c1-3-29-22(28)25-13-11-24(12-14-25)18-8-6-10-26(16-18)21(27)20-15-17-7-4-5-9-19(17)23(20)2/h4-5,7,9,15,18H,3,6,8,10-14,16H2,1-2H3
• InChIKey: HMKSDAAVBZVNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9593553
• LogD (pH = 7.4): 1.990216
• Log P: 2.0479994
• Molar Refractivity: 112.7143 cm^3
• Polarizability: 44.19788 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -4.5
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 2