N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 587136
• Molecular Formular: C18H26ClN3O
• Molecular Mass: 335.87154
• Monoisotopic Mass: 335.17644015
• SMILES: N1(Cc2c(Cl)cncc2)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H26ClN3O/c19-17-11-20-8-6-16(17)13-22-9-7-14(12-22)10-21-18(23)15-4-2-1-3-5-15/h6,8,11,14-15H,1-5,7,9-10,12-13H2,(H,21,23)
• InChIKey: PBSLGCUVMSONLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3585126
• LogD (pH = 7.4): 2.0522208
• Log P: 2.5021303
• Molar Refractivity: 93.3946 cm^3
• Polarizability: 36.52895 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: 2.22
• LOG S: -3.54
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5