1-methyl-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 493828
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: n1(c2c(cc1)ccc(CN1C(CCn3nccc3)CCCC1)c2)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H26N4/c1-22-13-8-18-7-6-17(15-20(18)22)16-23-11-3-2-5-19(23)9-14-24-12-4-10-21-24/h4,6-8,10,12-13,15,19H,2-3,5,9,11,14,16H2,1H3
• InChIKey: YYUYPQVWNJTVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-methyl-6-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)indole
• Synonyms: 1-methyl-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.054315034
• LogD (pH = 7.4): 1.3478581
• Log P: 3.4367545
• Molar Refractivity: 110.2539 cm^3
• Polarizability: 39.206264 Å^3
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.35
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 5