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

• ChemBase ID: 332720
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C23H28N2O3/c1-15-21(22-19(24-15)9-5-10-20(22)27)23(28)25-13-3-2-7-17(25)12-11-16-6-4-8-18(26)14-16/h4,6,8,14,17,24,26H,2-3,5,7,9-13H2,1H3
• InChIKey: IWWIWGJZIIKGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.464045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.68688
• LogD (pH = 7.4): 3.683219
• Log P: 3.686927
• Molar Refractivity: 110.9002 cm^3
• Polarizability: 41.689354 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.15
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4