2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 414983
• Molecular Formular: C15H21ClN6
• Molecular Mass: 320.82044
• Monoisotopic Mass: 320.15162238
• SMILES: c1(nnn(c1)C1CCN(c2ncccc2Cl)CC1)C(N)(C)C
• Canonical SMILES: Clc1cccnc1N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C15H21ClN6/c1-15(2,17)13-10-22(20-19-13)11-5-8-21(9-6-11)14-12(16)4-3-7-18-14/h3-4,7,10-11H,5-6,8-9,17H2,1-2H3
• InChIKey: FGWBNCHKQGSQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: (1-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7562288
• LogD (pH = 7.4): 0.78786886
• Log P: 2.1277566
• Molar Refractivity: 99.3878 cm^3
• Polarizability: 33.444008 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -1.52
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 7