4-(piperidin-1-ylmethyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 485249
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nccn1CCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCCn1nncc1
• InChI: InChI=1S/C18H25N5O/c24-18(19-9-4-13-23-14-10-20-21-23)17-7-5-16(6-8-17)15-22-11-2-1-3-12-22/h5-8,10,14H,1-4,9,11-13,15H2,(H,19,24)
• InChIKey: KUWYKUFPFCIWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 4-(1-piperidinylmethyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.935694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4264636
• LogD (pH = 7.4): 0.1900499
• Log P: 1.7479899
• Molar Refractivity: 106.9326 cm^3
• Polarizability: 36.05145 Å^3
• Polar Surface Area: 63.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.71
• Polar Surface Area: 63.05 Å^2