N-[4-(1H-indol-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide

• ChemBase ID: 504726
• Molecular Formular: C24H29N3OS
• Molecular Mass: 407.57156
• Monoisotopic Mass: 407.20313356
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CCCSC)cc1
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N3OS/c1-29-16-4-13-27-14-11-19(12-15-27)24(28)25-21-9-7-18(8-10-21)23-17-20-5-2-3-6-22(20)26-23/h2-3,5-10,17,19,26H,4,11-16H2,1H3,(H,25,28)
• InChIKey: QXFQJXJKCOESFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• Synonyms: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(methylthio)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0317783
• LogD (pH = 7.4): 2.4309242
• Log P: 4.3718066
• Molar Refractivity: 124.5848 cm^3
• Polarizability: 50.06339 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.43
• LOG S: -6.51
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6