5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase ID: 848321
• Molecular Formular: C21H25ClN4
• Molecular Mass: 368.903
• Monoisotopic Mass: 368.1767745
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25ClN4/c1-15-4-3-7-23-20(15)13-25-8-10-26(11-9-25)14-21-16(2)18-12-17(22)5-6-19(18)24-21/h3-7,12,24H,8-11,13-14H2,1-2H3
• InChIKey: ANNPZNRBXKJMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• Synonyms: 5-chloro-3-methyl-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.65206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8071383
• LogD (pH = 7.4): 3.5354288
• Log P: 3.9996853
• Molar Refractivity: 108.4355 cm^3
• Polarizability: 43.02215 Å^3
• Polar Surface Area: 35.16 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: 2.59
• LOG S: -1.79
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4