3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 837023
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)NC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13-15-7-2-3-8-16(15)22-18(13)19(24)21-14-6-4-10-23(12-14)20(25)17-9-5-11-26-17/h2-3,5,7-9,11,14,22H,4,6,10,12H2,1H3,(H,21,24)
• InChIKey: VZRZPVPPDMHYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0579057
• LogD (pH = 7.4): 3.0579057
• Log P: 3.057906
• Molar Refractivity: 103.1002 cm^3
• Polarizability: 39.705853 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.34
• LOG S: -4.73
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3