3-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 324818
• Molecular Formular: C24H23ClN4
• Molecular Mass: 402.91922
• Monoisotopic Mass: 402.16112444
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: Clc1ccccc1c1cncnc1C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23ClN4/c25-22-9-3-1-8-20(22)21-13-26-16-28-24(21)17-6-5-11-29(14-17)15-18-12-27-23-10-4-2-7-19(18)23/h1-4,7-10,12-13,16-17,27H,5-6,11,14-15H2
• InChIKey: LHYHGXHKFQVALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 3-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 3-({3-[5-(2-chlorophenyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5101117
• LogD (pH = 7.4): 2.7863219
• Log P: 4.8981442
• Molar Refractivity: 118.5262 cm^3
• Polarizability: 48.0161 Å^3
• Polar Surface Area: 44.81 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: 4.32
• LOG S: -5.32
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4