4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 830104
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)N[C@@H](c2ccc(cc2)OC)C)CC1)C(N)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C20H30N6O2/c1-14(15-5-7-17(28-4)8-6-15)22-19(27)25-11-9-16(10-12-25)26-13-18(23-24-26)20(2,3)21/h5-8,13-14,16H,9-12,21H2,1-4H3,(H,22,27)/t14-/m1/s1
• InChIKey: SRTGSCUXPSAVSF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• Synonyms: 4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4625434
• LogD (pH = 7.4): 0.0172107
• Log P: 1.3562083
• Molar Refractivity: 119.2671 cm^3
• Polarizability: 41.770844 Å^3
• Polar Surface Area: 98.3 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: 0.42
• LOG S: -2.38
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 5