(2S)-4-methyl-2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}pentanamide

• ChemBase ID: 448091
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: n1(nnc(c1)C1CCN(CC1)C(C)C)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)C1CCN(CC1)C(C)C)C(=O)N)C
• InChI: InChI=1S/C16H29N5O/c1-11(2)9-15(16(17)22)21-10-14(18-19-21)13-5-7-20(8-6-13)12(3)4/h10-13,15H,5-9H2,1-4H3,(H2,17,22)/t15-/m0/s1
• InChIKey: RWDDJVBMXROAAF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}pentanamide
• IUPAC Traditional name: (2S)-2-[4-(1-isopropylpiperidin-4-yl)-1,2,3-triazol-1-yl]-4-methylpentanamide
• Synonyms: (2S)-2-[4-(1-isopropylpiperidin-4-yl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.76065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.33059
• LogD (pH = 7.4): 0.22705188
• Log P: 1.9055241
• Molar Refractivity: 98.8779 cm^3
• Polarizability: 33.971794 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.41
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6