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

• ChemBase ID: 532745
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-14-9-10-17-16(13-14)15(2)20(23-17)21(25)24-12-6-4-8-19(24)18-7-3-5-11-22-18/h3,5,7,9-11,13,19,23H,4,6,8,12H2,1-2H3
• InChIKey: NGTVAOYATWWZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.733567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9531765
• LogD (pH = 7.4): 3.9672563
• Log P: 3.9674392
• Molar Refractivity: 99.797 cm^3
• Polarizability: 39.101788 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: 1.99
• LOG S: -2.03
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2