N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 780899
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1cnn(c1)CCCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H29N5O/c26-20(11-6-14-25-17-21-16-22-25)23-19-10-5-13-24(15-19)12-4-9-18-7-2-1-3-8-18/h1-3,7-8,16-17,19H,4-6,9-15H2,(H,23,26)
• InChIKey: DHSDZZQUSUYUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.581229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92517686
• LogD (pH = 7.4): 0.7898451
• Log P: 2.076889
• Molar Refractivity: 115.5923 cm^3
• Polarizability: 39.876534 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -3.43
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9