1-methyl-6-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 769555
• Molecular Formular: C19H27N3S
• Molecular Mass: 329.50278
• Monoisotopic Mass: 329.19256888
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H27N3S/c1-20-7-4-17-3-2-16(14-19(17)20)15-21-8-5-18(6-9-21)22-10-12-23-13-11-22/h2-4,7,14,18H,5-6,8-13,15H2,1H3
• InChIKey: LOXIWPFNSJCHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}indole
• Synonyms: 1-methyl-6-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.183826
• LogD (pH = 7.4): 0.4287277
• Log P: 2.6250455
• Molar Refractivity: 101.3951 cm^3
• Polarizability: 40.443825 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -3.17
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3