3,5,7-trimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 855138
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H25N3O/c1-14-12-15(2)20-17(13-14)16(3)21(24-20)22(26)25-11-7-5-9-19(25)18-8-4-6-10-23-18/h4,6,8,10,12-13,19,24H,5,7,9,11H2,1-3H3
• InChIKey: FMSPQLDHOYWLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5,7-trimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3,5,7-trimethyl-2-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.466598
• LogD (pH = 7.4): 4.4806776
• Log P: 4.4808607
• Molar Refractivity: 104.8382 cm^3
• Polarizability: 40.86794 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -2.53
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2