1-[(3,4-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 619417
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-29-20-7-6-17(14-21(20)30-2)15-25-12-8-18(9-13-25)27-16-19(23-24-27)22(28)26-10-4-3-5-11-26/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3
• InChIKey: JHXFOAPMOSOTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(3,4-dimethoxybenzyl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.44927058
• LogD (pH = 7.4): 1.3114791
• Log P: 1.9903756
• Molar Refractivity: 126.9503 cm^3
• Polarizability: 43.99511 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.08
• LOG S: -2.83
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4