1-acetyl-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 529977
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C19H24ClN3O2/c1-12-16(17-10-15(20)5-6-18(17)22-12)7-8-21-19(25)14-4-3-9-23(11-14)13(2)24/h5-6,10,14,22H,3-4,7-9,11H2,1-2H3,(H,21,25)
• InChIKey: BFMZMMPXZMLAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9783175
• LogD (pH = 7.4): 1.9783176
• Log P: 1.9783176
• Molar Refractivity: 99.6147 cm^3
• Polarizability: 39.25625 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.34
• LOG S: -3.84
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4