N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase ID: 637077
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: N(C1CC1)(Cc1c(Cl)cncc1)Cc1cnccc1
• Canonical SMILES: Clc1cnccc1CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C15H16ClN3/c16-15-9-18-7-5-13(15)11-19(14-3-4-14)10-12-2-1-6-17-8-12/h1-2,5-9,14H,3-4,10-11H2
• InChIKey: OUPDPYRSGDXVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• Synonyms: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.144778
• LogD (pH = 7.4): 2.210005
• Log P: 2.27338
• Molar Refractivity: 76.9155 cm^3
• Polarizability: 30.005701 Å^3
• Polar Surface Area: 29.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -0.66
• Polar Surface Area: 29.02 Å^2