N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 750450
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CN(CCCc2ccccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c25-13-10-20-19(26)18-15-24(22-21-18)17-9-5-12-23(14-17)11-4-8-16-6-2-1-3-7-16/h1-3,6-7,15,17,25H,4-5,8-14H2,(H,20,26)
• InChIKey: RYSKPTXMSRKTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5130184
• LogD (pH = 7.4): 0.034233138
• Log P: 1.7322067
• Molar Refractivity: 112.4127 cm^3
• Polarizability: 38.383114 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.26
• LOG S: -3.83
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8