6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 340104
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H26N2O3/c1-15-11-20(12-16(2)23(15)29-3)22(27)19-5-4-10-26(14-19)24(28)18-7-6-17-8-9-25-21(17)13-18/h6-9,11-13,19,25H,4-5,10,14H2,1-3H3
• InChIKey: UXLRJXUMSKLQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1H-indole
• Synonyms: [1-(1H-indol-6-ylcarbonyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.222429
• LogD (pH = 7.4): 4.222429
• Log P: 4.222429
• Molar Refractivity: 114.6069 cm^3
• Polarizability: 44.388844 Å^3
• Polar Surface Area: 62.4 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: 4.47
• LOG S: -5.95
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3