N-(2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 321527
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-19(31)26-16-15-22-14-8-9-17-29(22)25(32)23-18-30(28-27-23)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,18,22,24H,8-9,14-17H2,1H3,(H,26,31)
• InChIKey: VGKLKBUHVJQBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-[2-(1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2047417
• LogD (pH = 7.4): 3.2047417
• Log P: 3.2047417
• Molar Refractivity: 134.7848 cm^3
• Polarizability: 47.097744 Å^3
• Polar Surface Area: 80.12 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: 2.28
• LOG S: -5.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7