N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 548371
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1cnn(c1)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H25N5O/c24-18(9-12-23-15-19-14-20-23)21-17-7-4-10-22(13-17)11-8-16-5-2-1-3-6-16/h1-3,5-6,14-15,17H,4,7-13H2,(H,21,24)
• InChIKey: PKKVNSOGUPRDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.507056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5079389
• LogD (pH = 7.4): 0.24822453
• Log P: 1.3436592
• Molar Refractivity: 106.2363 cm^3
• Polarizability: 36.19238 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: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.61
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7