N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 513697
• Molecular Formular: C22H26ClN3O
• Molecular Mass: 383.91434
• Monoisotopic Mass: 383.17644015
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)cc2c(nc1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H26ClN3O/c23-19-9-7-16(8-10-19)21(26-11-3-4-12-26)15-25-22(27)18-13-17-5-1-2-6-20(17)24-14-18/h7-10,13-14,21H,1-6,11-12,15H2,(H,25,27)
• InChIKey: QJBKONWVNDVGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.037532
• LogD (pH = 7.4): 3.6630878
• Log P: 3.9687867
• Molar Refractivity: 109.5823 cm^3
• Polarizability: 42.043766 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -5.36
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5