N-[2-(1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 596653
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(CC(C(=O)NCCn2ccc3c2cccc3)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-24-13-9-20(10-14-24)26-12-4-6-19(17-26)22(27)23-11-16-25-15-8-18-5-2-3-7-21(18)25/h2-3,5,7-8,15,19-20H,4,6,9-14,16-17H2,1H3,(H,23,27)
• InChIKey: HFENTWWQBCRPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.106388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1397893
• LogD (pH = 7.4): -0.97225595
• Log P: 1.986886
• Molar Refractivity: 110.4582 cm^3
• Polarizability: 44.159756 Å^3
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.17
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 5