N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 385639
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: c1(nnn(c1)C1CN(CCC2=C(CCCC2(C)C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H37N5O2/c1-17-7-4-10-22(2,3)19(17)9-13-26-12-5-8-18(15-26)27-16-20(24-25-27)21(29)23-11-6-14-28/h16,18,28H,4-15H2,1-3H3,(H,23,29)
• InChIKey: XZEDXRMBPDPVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0792001
• LogD (pH = 7.4): 0.36016816
• Log P: 2.2402098
• Molar Refractivity: 127.8882 cm^3
• Polarizability: 44.464096 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: 3.44
• LOG S: -4.74
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8