3,4,7-trimethyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 508181
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H25N3O/c1-14-9-10-15(2)20-19(14)16(3)21(24-20)22(26)25-12-5-4-8-18(25)17-7-6-11-23-13-17/h6-7,9-11,13,18,24H,4-5,8,12H2,1-3H3
• InChIKey: XBXXFZZXPMHZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,4,7-trimethyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3,4,7-trimethyl-2-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.178613
• LogD (pH = 7.4): 4.2462463
• Log P: 4.2471995
• Molar Refractivity: 105.2853 cm^3
• Polarizability: 40.867355 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