2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 769288
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(CC)(C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-18(2,3)17(25)22-11-7-14(8-12-22)23-13-15(19-20-23)16(24)21-9-5-6-10-21/h13-14H,4-12H2,1-3H3
• InChIKey: VQUUAJSMKOUYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• Synonyms: 1-(2,2-dimethylbutanoyl)-4-[4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6076741
• LogD (pH = 7.4): 1.6076758
• Log P: 1.6076758
• Molar Refractivity: 107.3849 cm^3
• Polarizability: 36.51167 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -3.07
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4