3-chloro-2-[(3-methoxypiperidin-1-yl)methyl]-1H-indole

• ChemBase ID: 540903
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C15H19ClN2O/c1-19-11-5-4-8-18(9-11)10-14-15(16)12-6-2-3-7-13(12)17-14/h2-3,6-7,11,17H,4-5,8-10H2,1H3
• InChIKey: SULXUHBGBDUNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(3-methoxypiperidin-1-yl)methyl]-1H-indole
• IUPAC Traditional name: 3-chloro-2-[(3-methoxypiperidin-1-yl)methyl]-1H-indole
• Synonyms: 3-chloro-2-[(3-methoxypiperidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9175027
• LogD (pH = 7.4): 2.5738945
• Log P: 2.9560394
• Molar Refractivity: 78.6242 cm^3
• Polarizability: 31.805485 Å^3
• Polar Surface Area: 28.26 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: 2.39
• LOG S: -2.27
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3