2-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase ID: 578544
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: c1(nnn(c1)CC1CCN(C(=O)C2N(C(=O)N)CCC2)CC1)c1cscc1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H24N6O2S/c19-18(26)24-6-1-2-16(24)17(25)22-7-3-13(4-8-22)10-23-11-15(20-21-23)14-5-9-27-12-14/h5,9,11-13,16H,1-4,6-8,10H2,(H2,19,26)
• InChIKey: OGZYUQJNCUTHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• Synonyms: 2-[(4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.950649
• LogD (pH = 7.4): 0.9506499
• Log P: 0.9506499
• Molar Refractivity: 113.3919 cm^3
• Polarizability: 40.027637 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.46
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4