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

• ChemBase ID: 330664
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Cn1c(CN2CCCCC2CCn2cncc2)cc2c1cccc2
• InChI: InChI=1S/C20H26N4/c1-22-19(14-17-6-2-3-8-20(17)22)15-24-11-5-4-7-18(24)9-12-23-13-10-21-16-23/h2-3,6,8,10,13-14,16,18H,4-5,7,9,11-12,15H2,1H3
• InChIKey: ROQJWZKNXGLUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6525668
• LogD (pH = 7.4): 1.0713061
• Log P: 3.0341017
• Molar Refractivity: 99.0795 cm^3
• Polarizability: 39.213737 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: 2.9
• LOG S: -3.02
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 5