3-chloro-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 684961
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: C(=O)(c1cc(c(cc1)C)Cl)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)C)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-5-17(9-18(14)20)19(24)22-11-16-6-8-23(13-16)12-15-3-2-7-21-10-15/h2-5,7,9-10,16H,6,8,11-13H2,1H3,(H,22,24)
• InChIKey: CIOGEFHPRSHBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-chloro-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-chloro-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.067676
• LogD (pH = 7.4): 1.6931605
• Log P: 2.756224
• Molar Refractivity: 97.9041 cm^3
• Polarizability: 37.32637 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: 2.54
• LOG S: -2.58
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5