N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 603166
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4/c1-2-26(15-18-9-11-23-12-10-18)21-7-5-13-25(17-21)16-20-14-19-6-3-4-8-22(19)24-20/h3-4,6,8-12,14,21,24H,2,5,7,13,15-17H2,1H3
• InChIKey: MQMJHJBSJFAGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22326018
• LogD (pH = 7.4): 1.3913481
• Log P: 3.2812233
• Molar Refractivity: 107.9993 cm^3
• Polarizability: 43.23179 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -3.18
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5