2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 358416
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3S/c1-2-4-18-15(3-1)13-16(19-18)14-20-7-5-17(6-8-20)21-9-11-22-12-10-21/h1-4,13,17,19H,5-12,14H2
• InChIKey: VUEAYRCJSMPQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 2-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.212428
• LogD (pH = 7.4): 0.24506989
• Log P: 2.3213706
• Molar Refractivity: 96.3759 cm^3
• Polarizability: 38.68299 Å^3
• Polar Surface Area: 22.27 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: 2.61
• LOG S: -2.72
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 3