N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 561086
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)NCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-23(22-15-20-10-4-5-11-21(20)27-22)26-16-19-9-6-14-28(17-19)24(30)25-13-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,15,19,27H,6,9,12-14,16-17H2,(H,25,30)(H,26,29)
• InChIKey: ZKOAEKNJXBXZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-[(1-{[(2-phenylethyl)amino]carbonyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370311
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7254477
• LogD (pH = 7.4): 2.725444
• Log P: 2.7254481
• Molar Refractivity: 118.3796 cm^3
• Polarizability: 46.164726 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.46
• LOG S: -6.67
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6