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

• ChemBase ID: 756899
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-15-8-9-20-19(12-15)16(2)21(24-20)22(26)25-11-5-7-18(13-25)27-14-17-6-3-4-10-23-17/h3-4,6,8-10,12,18,24H,5,7,11,13-14H2,1-2H3
• InChIKey: AMJSGJBPSKNHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3155663
• LogD (pH = 7.4): 3.323602
• Log P: 3.3237057
• Molar Refractivity: 106.1644 cm^3
• Polarizability: 41.61379 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -1.9
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4