N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 523838
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CCC2=C(CCCC2(C)C)C)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-5-4-8-21(2,3)16(15)6-11-25-12-7-17(19(26)14-25)24-20(27)18-13-22-9-10-23-18/h9-10,13,17,19,26H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,19-/m1/s1
• InChIKey: WLJFPKXMMIPNDS-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9392356
• LogD (pH = 7.4): -0.32696837
• Log P: 1.2403253
• Molar Refractivity: 106.4742 cm^3
• Polarizability: 41.289062 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -4.56
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5