N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methylpiperidine-2-carboxamide

• ChemBase ID: 608926
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1nc2c(n1CCCNC(=O)C1N(C)CCCC1)cccc2
• Canonical SMILES: CN1CCCCC1C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H23N5O/c1-20-11-5-4-9-15(20)16(22)17-10-6-12-21-14-8-3-2-7-13(14)18-19-21/h2-3,7-8,15H,4-6,9-12H2,1H3,(H,17,22)
• InChIKey: LATPFCCGLQYYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-methylpiperidine-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.35
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.8581191
• LogD (pH = 7.4): 0.88196236
• Log P: 1.4606017
• Molar Refractivity: 96.8494 cm^3
• Polarizability: 34.19263 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.569699
• H Acceptors: 4