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

• ChemBase ID: 764236
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3occc3)ccc2)CC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccco1)(N)C
• InChI: InChI=1S/C21H27N5O/c1-21(2,22)20-15-26(24-23-20)18-8-10-25(11-9-18)14-16-5-3-6-17(13-16)19-7-4-12-27-19/h3-7,12-13,15,18H,8-11,14,22H2,1-2H3
• InChIKey: ORVRQADXXSCLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: 2-(1-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0568502
• LogD (pH = 7.4): 0.16210458
• Log P: 2.6877518
• Molar Refractivity: 118.0676 cm^3
• Polarizability: 42.501312 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -2.78
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 5