3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 464931
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: c1(c(nccc1)N)CN1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O/c18-15-5-1-2-6-16(15)22-14-7-10-21(11-8-14)12-13-4-3-9-20-17(13)19/h1-6,9,14H,7-8,10-12H2,(H2,19,20)
• InChIKey: AJIGXCKIWGUWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[4-(2-chlorophenoxy)-1-piperidinyl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45195985
• LogD (pH = 7.4): 2.2087102
• Log P: 2.7187576
• Molar Refractivity: 90.2467 cm^3
• Polarizability: 34.56617 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.98
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4