N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 479664
• Molecular Formular: C21H23ClN2O
• Molecular Mass: 354.87312
• Monoisotopic Mass: 354.14989105
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CNC(=O)c2ccccc2C2CCNC2)CC1
• InChI: InChI=1S/C21H23ClN2O/c22-17-7-5-16(6-8-17)21(10-11-21)14-24-20(25)19-4-2-1-3-18(19)15-9-12-23-13-15/h1-8,15,23H,9-14H2,(H,24,25)
• InChIKey: XUIYPFVXJWVCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44774467
• LogD (pH = 7.4): 0.81158835
• Log P: 3.6824389
• Molar Refractivity: 102.016 cm^3
• Polarizability: 39.336014 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -4.65
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5