1-(3-ethyl-1H-indole-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 572093
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-3-19-20-8-4-5-9-21(20)25-22(19)23(27)26-14-6-7-17(15-26)24-16-10-12-18(28-2)13-11-16/h4-5,8-13,17,24-25H,3,6-7,14-15H2,1-2H3
• InChIKey: HMPDYWDDTNQPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1H-indole-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-ethyl-1H-indole-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(3-ethyl-1H-indol-2-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4668927
• LogD (pH = 7.4): 3.8232574
• Log P: 3.8303838
• Molar Refractivity: 113.4932 cm^3
• Polarizability: 43.72712 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.48
• LOG S: -4.07
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5