2-{1-[6-(propan-2-yl)-1H-indole-2-carbonyl]piperidin-3-yl}ethan-1-amine

• ChemBase ID: 839481
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)C(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)15-5-6-16-11-18(21-17(16)10-15)19(23)22-9-3-4-14(12-22)7-8-20/h5-6,10-11,13-14,21H,3-4,7-9,12,20H2,1-2H3
• InChIKey: RDNAARDJVVRDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[6-(propan-2-yl)-1H-indole-2-carbonyl]piperidin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-[1-(6-isopropyl-1H-indole-2-carbonyl)piperidin-3-yl]ethanamine
• Synonyms: (2-{1-[(6-isopropyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.486974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3633366
• LogD (pH = 7.4): 0.2647639
• Log P: 2.6513577
• Molar Refractivity: 94.8854 cm^3
• Polarizability: 37.540546 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.57
• LOG S: -2.83
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4