3-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 599343
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N2O3/c1-29-20-8-4-6-17(14-20)24(28)19-7-5-13-26(16-19)23(27)12-11-18-15-25-22-10-3-2-9-21(18)22/h2-4,6,8-10,14-15,19,25H,5,7,11-13,16H2,1H3
• InChIKey: XTYBMWHIFNOYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.904326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.62032
• LogD (pH = 7.4): 3.62032
• Log P: 3.62032
• Molar Refractivity: 113.1769 cm^3
• Polarizability: 44.76109 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -5.02
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5