N-cycloheptyl-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 614064
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H33N5O/c1-2-7-18-15-24(22-21-18)14-16-10-12-23(13-11-16)19(25)20-17-8-5-3-4-6-9-17/h15-17H,2-14H2,1H3,(H,20,25)
• InChIKey: XTASYITYVMPLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-cycloheptyl-4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-cycloheptyl-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1449702
• LogD (pH = 7.4): 3.1449757
• Log P: 3.1449757
• Molar Refractivity: 110.8667 cm^3
• Polarizability: 38.300438 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5