N-cyclopentyl-1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 648427
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(OC)ccc2)OC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-29-20-11-5-7-16(21(20)30-2)13-26-12-6-10-18(14-26)27-15-19(24-25-27)22(28)23-17-8-3-4-9-17/h5,7,11,15,17-18H,3-4,6,8-10,12-14H2,1-2H3,(H,23,28)
• InChIKey: CKUSCTDNBZKABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(2,3-dimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68241405
• LogD (pH = 7.4): 2.341685
• Log P: 2.7284381
• Molar Refractivity: 126.104 cm^3
• Polarizability: 43.99539 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -4.48
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5