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

• ChemBase ID: 770283
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-15-5-4-6-18-16(2)20(22(3)19(15)18)21(25)24-11-9-23(10-12-24)17-7-13-26-14-8-17/h4-6,17H,7-14H2,1-3H3
• InChIKey: CJPPLYYGVGLUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 1,3,7-trimethyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]indole
• Synonyms: 1,3,7-trimethyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9953379
• LogD (pH = 7.4): 2.7182558
• Log P: 3.2403
• Molar Refractivity: 111.3761 cm^3
• Polarizability: 43.386753 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.31
• LOG S: -3.88
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2