3-(1H-indol-3-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 384105
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H30N2O3/c1-18(2)31-22-9-5-7-19(15-22)26(30)21-8-6-14-28(17-21)25(29)13-12-20-16-27-24-11-4-3-10-23(20)24/h3-5,7,9-11,15-16,18,21,27H,6,8,12-14,17H2,1-2H3
• InChIKey: QSUGDNFGKNQXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.903153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.393703
• LogD (pH = 7.4): 4.393703
• Log P: 4.393703
• Molar Refractivity: 122.3443 cm^3
• Polarizability: 48.450752 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -6.09
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6