3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 574361
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2c(OC)cccc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C18H25N5O3/c1-26-17-7-3-2-6-16(17)19-18(25)22-9-4-5-14(11-22)12-23-13-15(8-10-24)20-21-23/h2-3,6-7,13-14,24H,4-5,8-12H2,1H3,(H,19,25)
• InChIKey: IKQQGBFOBARTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-methoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0772463
• LogD (pH = 7.4): 1.0772369
• Log P: 1.0772506
• Molar Refractivity: 110.348 cm^3
• Polarizability: 37.132412 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.27
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6