N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 776235
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)CC1)CC=C)C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C22H29N3O2/c1-5-9-25-13-16(7-8-20(25)26)22(27)23-12-17-10-14(3)11-18-15(4)19(6-2)24-21(17)18/h5,10-11,16,24H,1,6-9,12-13H2,2-4H3,(H,23,27)
• InChIKey: VYDPONAGRPPKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: 1-allyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.187432
• LogD (pH = 7.4): 3.1874323
• Log P: 3.1874323
• Molar Refractivity: 109.1783 cm^3
• Polarizability: 42.532005 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.06
• LOG S: -4.49
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6