2-(4-phenylpiperidin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide

• ChemBase ID: 706937
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nccn1CCCNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCCn1nncc1
• InChI: InChI=1S/C18H25N5O/c24-18(19-9-4-11-23-14-10-20-21-23)15-22-12-7-17(8-13-22)16-5-2-1-3-6-16/h1-3,5-6,10,14,17H,4,7-9,11-13,15H2,(H,19,24)
• InChIKey: JCVQIQCEVGKXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperidin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-phenylpiperidin-1-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]acetamide
• Synonyms: 2-(4-phenyl-1-piperidinyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9042614
• LogD (pH = 7.4): 0.79736614
• Log P: 1.2647402
• Molar Refractivity: 105.792 cm^3
• Polarizability: 36.19681 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7