2-methyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 702376
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C23H28N2O3/c1-15-6-3-8-18(12-15)28-14-17-7-5-11-25(13-17)23(27)21-16(2)24-19-9-4-10-20(26)22(19)21/h3,6,8,12,17,24H,4-5,7,9-11,13-14H2,1-2H3
• InChIKey: VUIRTWJRSPITQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 2-methyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• Synonyms: 2-methyl-3-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.290446
• LogD (pH = 7.4): 3.2904344
• Log P: 3.2904463
• Molar Refractivity: 110.8831 cm^3
• Polarizability: 41.686604 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: 2.26
• LOG S: -3.9
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4