4-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 577451
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1nc(cn1CC1CN(C(=O)c2c3c(ncc2)cccc3)CCC1)C1CC1
• Canonical SMILES: O=C(c1ccnc2c1cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C21H23N5O/c27-21(18-9-10-22-19-6-2-1-5-17(18)19)25-11-3-4-15(12-25)13-26-14-20(23-24-26)16-7-8-16/h1-2,5-6,9-10,14-16H,3-4,7-8,11-13H2
• InChIKey: FTARVWASPKXFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.698248
• LogD (pH = 7.4): 2.6990728
• Log P: 2.6990836
• Molar Refractivity: 114.3424 cm^3
• Polarizability: 40.344112 Å^3
• Polar Surface Area: 63.91 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: 2.06
• LOG S: -3.59
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4