N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 794267
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: c1(nnn(c1)C1CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C17H27N5O4/c23-9-7-18-16(25)15-11-22(20-19-15)13-2-1-8-21(10-13)17(26)12-3-5-14(24)6-4-12/h11-14,23-24H,1-10H2,(H,18,25)/t12-,13?,14+
• InChIKey: RHKYWVPPVULSBL-XMGJGUJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(cis-4-hydroxycyclohexyl)carbonyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693387
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.77181995
• LogD (pH = 7.4): -0.77183783
• Log P: -0.7718182
• Molar Refractivity: 105.587 cm^3
• Polarizability: 36.005566 Å^3
• Polar Surface Area: 120.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.83
• LOG S: -1.61
• Polar Surface Area: 120.58 Å^2
• Rotatable Bonds: 5