3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 398629
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C21H25N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-9-7-23(8-10-24)12-17-6-11-26-13-17/h4-6,11,13,22H,7-10,12H2,1-3H3
• InChIKey: NBKFSUFGSZBCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole
• Synonyms: 3,4,7-trimethyl-2-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0284202
• LogD (pH = 7.4): 4.1150336
• Log P: 4.1823
• Molar Refractivity: 108.7859 cm^3
• Polarizability: 41.917828 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -4.01
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3